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NCID-ZINC01711644

 MMsINC code: MMs02338619
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1c(ccc1\C=N\NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C13H14N2O2S2/c1-10-3-7-13(8-4-10)19(16,17)15-14-9-12-6-5-11(2)18-12/h3-9,15H,1-2H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -4.10662  SlogP: 2.67734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806958  Sterimol/B1: 2.30817  Sterimol/B2: 2.55008  Sterimol/B3: 4.93109
  Sterimol/B4: 8.02876  Sterimol/L: 14.3515 
 
 Surface and Volume Properties
  Accessible surface: 528.576  Positive charged surface: 272.302  Negative charged surface: 256.274  Volume: 265.125
  Hydrophobic surface: 419.028  Hydrophilic surface: 109.548
 
 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: no related molecules available.