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CHEMBRIDGE-ZINC02983852

 MMsINC code: MMs00745278
Type: Neutral
Formula: C23H20N4O5S
SMILES:   S=C(Nc1cc(NC(=O)c2ccccc2)ccc1)NC(=O)c1cc([N+](=O)[O-])c(OCC)
cc1
InChI:   InChI=1/C23H20N4O5S/c1-2-32-20-12-11-16(13-19(20)27(30)31)22(29)26-23(33)25-18-10-6-9-17(14-18)24-21(28)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,24,28)(H2,25,26,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.502 g/mol  logS: -7.95617  SlogP: 4.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254889  Sterimol/B1: 2.53601  Sterimol/B2: 3.17784  Sterimol/B3: 5.14697
  Sterimol/B4: 8.86013  Sterimol/L: 22.7041 
 
 Surface and Volume Properties
  Accessible surface: 745.47  Positive charged surface: 390.742  Negative charged surface: 354.727  Volume: 411
  Hydrophobic surface: 505.329  Hydrophilic surface: 240.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.