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KEYORGANICS-ZINC01095890

 MMsINC code: MMs02093810
Type: Neutral
Formula: C18H14N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(OC)cc2)\C(=O)N(Cc2ccccc2)C1=S
InChI:   InChI=1/C18H14N2O4S2/c1-24-15-8-7-13(9-14(15)20(22)23)10-16-17(21)19(18(25)26-16)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -6.84646  SlogP: 4.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149293  Sterimol/B1: 2.21636  Sterimol/B2: 2.90764  Sterimol/B3: 6.79297
  Sterimol/B4: 7.67501  Sterimol/L: 15.3027 
 
 Surface and Volume Properties
  Accessible surface: 598.693  Positive charged surface: 292.51  Negative charged surface: 306.183  Volume: 331.625
  Hydrophobic surface: 394.698  Hydrophilic surface: 203.995
 
 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.