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NCID-ZINC05837707

 MMsINC code: MMs02504934
Type: Neutral
Formula: C27H22N2O5S2
SMILES:   s1cccc1CC(=O)NC1C2SCC(C=O)=C(N2C1=O)C(OC(c1ccccc1)c1ccccc1)=
O
InChI:   InChI=1/C27H22N2O5S2/c30-15-19-16-36-26-22(28-21(31)14-20-12-7-13-35-20)25(32)29(26)23(19)27(33)34-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,15,22,24,26H,14,16H2,(H,28,31)/t22-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.614 g/mol  logS: -7.1935  SlogP: 3.57177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0594418  Sterimol/B1: 2.50349  Sterimol/B2: 3.5347  Sterimol/B3: 4.16084
  Sterimol/B4: 10.7588  Sterimol/L: 21.6644 
 
 Surface and Volume Properties
  Accessible surface: 791.998  Positive charged surface: 384.828  Negative charged surface: 373.221  Volume: 463.625
  Hydrophobic surface: 611.495  Hydrophilic surface: 180.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.