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KEYORGANICS-ZINC02576747

 MMsINC code: MMs02111000
Type: Neutral
Formula: C16H9N3O2S
SMILES:   S(c1ccc([N+](=O)[O-])cc1C=C(C#N)C#N)c1ccccc1
InChI:   InChI=1/C16H9N3O2S/c17-10-12(11-18)8-13-9-14(19(20)21)6-7-16(13)22-15-4-2-1-3-5-15/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.333 g/mol  logS: -6.26408  SlogP: 4.17657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902789  Sterimol/B1: 3.60915  Sterimol/B2: 3.70242  Sterimol/B3: 6.03143
  Sterimol/B4: 6.20891  Sterimol/L: 14.1065 
 
 Surface and Volume Properties
  Accessible surface: 518.633  Positive charged surface: 215.611  Negative charged surface: 303.021  Volume: 276
  Hydrophobic surface: 275.963  Hydrophilic surface: 242.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.