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PUBCHEM-ZINC06798146

 MMsINC code: MMs03864232
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)=116.344 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: 0.0034358  Sterimol/B1: 2.26589  Sterimol/B2: 2.4962  Sterimol/B3: 4.78109
  Sterimol/B4: 5.93636  Sterimol/L: 18.2454 
 
 Surface and Volume Properties
  Accessible surface: 579.403  Positive charged surface: 254.412  Negative charged surface: 324.991  Volume: 297.125
  Hydrophobic surface: 384.552  Hydrophilic surface: 194.851
 
 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.