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NCID-ZINC04896506

 MMsINC code: MMs02413579
Type: Neutral
Formula: C29H29N3O5S
SMILES:   S(Cc1ccccc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2)
C(O)=O
InChI:   InChI=1/C29H29N3O5S/c33-27(31-26(28(34)35)19-38-18-21-11-5-2-6-12-21)25(15-22-16-30-24-14-8-7-13-23(22)24)32-29(36)37-17-20-9-3-1-4-10-20/h1-14,16,25-26,30H,15,17-19H2,(H,31,33)(H,32,36)(H,34,35)/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.633 g/mol  logS: -6.65529  SlogP: 5.04097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147054  Sterimol/B1: 3.44335  Sterimol/B2: 5.13672  Sterimol/B3: 7.66028
  Sterimol/B4: 8.63527  Sterimol/L: 20.5435 
 
 Surface and Volume Properties
  Accessible surface: 871.338  Positive charged surface: 507.852  Negative charged surface: 360.849  Volume: 500.375
  Hydrophobic surface: 657.899  Hydrophilic surface: 213.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02413580
NCID-ZINC04896506