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PUBCHEM-ZINC00288473

 MMsINC code: MMs02650622
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1ccc(C)c1\C=N\c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C12H12N2O2S2/c1-9-6-7-17-12(9)8-14-10-2-4-11(5-3-10)18(13,15)16/h2-8H,1H3,(H2,13,15,16)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -3.50337  SlogP: 2.45452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363229  Sterimol/B1: 2.05702  Sterimol/B2: 2.89763  Sterimol/B3: 3.34742
  Sterimol/B4: 6.03563  Sterimol/L: 15.7599 
 
 Surface and Volume Properties
  Accessible surface: 493.531  Positive charged surface: 234.918  Negative charged surface: 258.613  Volume: 241.875
  Hydrophobic surface: 346.726  Hydrophilic surface: 146.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02650623
PUBCHEM-ZINC00288473