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PUBCHEM-ZINC00288473

 MMsINC code: MMs02650623
Type: Ionized
Formula: C12H11N2O2S2-
SMILES:   s1ccc(C)c1\C=N\c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C12H11N2O2S2/c1-9-6-7-17-12(9)8-14-10-2-4-11(5-3-10)18(13,15)16/h2-8H,1H3,(H-,13,15,16)/q-1/b14-8+

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Potential Energy
Epot(MMFF94)=35.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -3.52776  SlogP: 2.77872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691033  Sterimol/B1: 1.99766  Sterimol/B2: 3.43721  Sterimol/B3: 3.85623
  Sterimol/B4: 6.20131  Sterimol/L: 15.7346 
 
 Surface and Volume Properties
  Accessible surface: 491.6  Positive charged surface: 209.373  Negative charged surface: 282.226  Volume: 243.25
  Hydrophobic surface: 372.683  Hydrophilic surface: 118.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02650622
PUBCHEM-ZINC00288473