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PUBCHEM-ZINC05593911

 MMsINC code: MMs03317505
Type: Neutral
Formula: C16H11N3O4S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2O)\C(=O)N=C1Nc1ccccc1
InChI:   InChI=1/C16H11N3O4S/c20-13-7-6-12(19(22)23)8-10(13)9-14-15(21)18-16(24-14)17-11-4-2-1-3-5-11/h1-9,20H,(H,17,18,21)/b14-9-

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Potential Energy
Epot(MMFF94)=112.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.347 g/mol  logS: -5.43757  SlogP: 3.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00956956  Sterimol/B1: 2.6424  Sterimol/B2: 2.65797  Sterimol/B3: 4.47825
  Sterimol/B4: 5.68932  Sterimol/L: 16.9382 
 
 Surface and Volume Properties
  Accessible surface: 551.921  Positive charged surface: 253.678  Negative charged surface: 298.242  Volume: 287.125
  Hydrophobic surface: 322.577  Hydrophilic surface: 229.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.