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CHEMBRIDGE-ZINC00951902

 MMsINC code: MMs00647956
Type: Neutral
Formula: C20H14N4O4S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1)C2=O)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H14N4O4S/c25-17(22-14-6-2-1-3-7-14)10-23-12-21-19-18(20(23)26)16(11-29-19)13-5-4-8-15(9-13)24(27)28/h1-9,11-12H,10H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.422 g/mol  logS: -7.15979  SlogP: 4.0776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108368  Sterimol/B1: 3.43262  Sterimol/B2: 3.74678  Sterimol/B3: 5.64271
  Sterimol/B4: 7.97719  Sterimol/L: 16.2529 
 
 Surface and Volume Properties
  Accessible surface: 635.365  Positive charged surface: 304.386  Negative charged surface: 330.979  Volume: 351.25
  Hydrophobic surface: 458.411  Hydrophilic surface: 176.954
 
 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.