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PUBCHEM-ZINC06798142

 MMsINC code: MMs03864231
Type: Neutral
Formula: C17H12N2O4S
SMILES:   S1\C(=C\C=C/c2oc([N+](=O)[O-])cc2)\C(=O)N=C1c1ccc(cc1)C
InChI:   InChI=1/C17H12N2O4S/c1-11-5-7-12(8-6-11)17-18-16(20)14(24-17)4-2-3-13-9-10-15(23-13)19(21)22/h2-10H,1H3/b3-2-,14-4-

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Potential Energy
Epot(MMFF94)=116.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.359 g/mol  logS: -6.94491  SlogP: 4.11352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00416892  Sterimol/B1: 2.52985  Sterimol/B2: 2.62632  Sterimol/B3: 4.43827
  Sterimol/B4: 5.08954  Sterimol/L: 18.7994 
 
 Surface and Volume Properties
  Accessible surface: 580.854  Positive charged surface: 258.588  Negative charged surface: 322.267  Volume: 300.125
  Hydrophobic surface: 390.426  Hydrophilic surface: 190.428
 
 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.