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SIAL-ZINC04567008

 MMsINC code: MMs03923741
Type: Neutral
Formula: C13H9NO3S
SMILES:   s1cccc1\C=C/C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H9NO3S/c15-13(7-6-12-5-2-8-18-12)10-3-1-4-11(9-10)14(16)17/h1-9H/b7-6-

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Potential Energy
Epot(MMFF94)=104.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -4.56041  SlogP: 3.5524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023263  Sterimol/B1: 2.64917  Sterimol/B2: 2.98467  Sterimol/B3: 3.27865
  Sterimol/B4: 6.50538  Sterimol/L: 14.0066 
 
 Surface and Volume Properties
  Accessible surface: 447.622  Positive charged surface: 178.412  Negative charged surface: 269.21  Volume: 226.75
  Hydrophobic surface: 351.815  Hydrophilic surface: 95.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.