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NCID-ZINC00284741

 MMsINC code: MMs02213923
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1cccc1/C(=N/NS(=O)(=O)c1ccc(cc1)C)/C
InChI:   InChI=1/C13H14N2O2S2/c1-10-5-7-12(8-6-10)19(16,17)15-14-11(2)13-4-3-9-18-13/h3-9,15H,1-2H3/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -4.09939  SlogP: 2.75902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108293  Sterimol/B1: 2.67483  Sterimol/B2: 3.12193  Sterimol/B3: 5.27795
  Sterimol/B4: 7.25394  Sterimol/L: 14.0618 
 
 Surface and Volume Properties
  Accessible surface: 517.662  Positive charged surface: 238.055  Negative charged surface: 279.606  Volume: 263.375
  Hydrophobic surface: 429.471  Hydrophilic surface: 88.191
 
 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.