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PUBCHEM-ZINC00667987

 MMsINC code: MMs02723857
Type: Neutral
Formula: C27H25N3O5S
SMILES:   S(=O)(=O)(NC)c1c2c(ccc1)c(NC(=O)C(NOC(=O)Cc1ccccc1)c1ccccc1)
ccc2
InChI:   InChI=1/C27H25N3O5S/c1-28-36(33,34)24-17-9-14-21-22(24)15-8-16-23(21)29-27(32)26(20-12-6-3-7-13-20)30-35-25(31)18-19-10-4-2-5-11-19/h2-17,26,28,30H,18H2,1H3,(H,29,32)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.579 g/mol  logS: -7.00556  SlogP: 3.81367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552114  Sterimol/B1: 2.56352  Sterimol/B2: 3.26386  Sterimol/B3: 5.3076
  Sterimol/B4: 10.5051  Sterimol/L: 20.7936 
 
 Surface and Volume Properties
  Accessible surface: 788.532  Positive charged surface: 447.128  Negative charged surface: 333.419  Volume: 460.125
  Hydrophobic surface: 637.316  Hydrophilic surface: 151.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.