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CHEMDIV-ZINC02499474

 MMsINC code: MMs00882173
Type: Neutral
Formula: C11H15N3O2S2
SMILES:   s1cccc1CNS(=O)(=O)c1c(n(nc1C)C)C
InChI:   InChI=1/C11H15N3O2S2/c1-8-11(9(2)14(3)13-8)18(15,16)12-7-10-5-4-6-17-10/h4-6,12H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.392 g/mol  logS: -1.75426  SlogP: 2.20254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154408  Sterimol/B1: 2.0064  Sterimol/B2: 3.25178  Sterimol/B3: 4.83809
  Sterimol/B4: 7.06133  Sterimol/L: 14.4248 
 
 Surface and Volume Properties
  Accessible surface: 488.29  Positive charged surface: 264.699  Negative charged surface: 223.59  Volume: 251.75
  Hydrophobic surface: 394.358  Hydrophilic surface: 93.932
 
 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.