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CHEMBRIDGE-ZINC04739317

 MMsINC code: MMs00781560
Type: Neutral
Formula: C19H18N4O4S
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChI:   InChI=1/C19H18N4O4S/c20-11-15-13-2-1-3-17(13)28-19(15)21-18(24)14-10-12(23(25)26)4-5-16(14)22-6-8-27-9-7-22/h4-5,10H,1-3,6-9H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.443 g/mol  logS: -5.25352  SlogP: 3.10552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485809  Sterimol/B1: 3.53482  Sterimol/B2: 3.61751  Sterimol/B3: 4.74339
  Sterimol/B4: 7.78177  Sterimol/L: 15.4443 
 
 Surface and Volume Properties
  Accessible surface: 630.394  Positive charged surface: 394.397  Negative charged surface: 235.996  Volume: 349.25
  Hydrophobic surface: 439.628  Hydrophilic surface: 190.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.