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IFLAB-ZINC04249144

 MMsINC code: MMs02029776
Type: Neutral
Formula: C15H13N3O2S3
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)-c1nc2SCCn2c1
InChI:   InChI=1/C15H13N3O2S3/c19-23(20,14-2-1-8-21-14)17-12-5-3-11(4-6-12)13-10-18-7-9-22-15(18)16-13/h1-6,8,10,17H,7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.486 g/mol  logS: -5.67712  SlogP: 3.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629305  Sterimol/B1: 2.56632  Sterimol/B2: 2.69928  Sterimol/B3: 4.55254
  Sterimol/B4: 6.87252  Sterimol/L: 16.7286 
 
 Surface and Volume Properties
  Accessible surface: 561.401  Positive charged surface: 283.791  Negative charged surface: 277.61  Volume: 303.25
  Hydrophobic surface: 382.708  Hydrophilic surface: 178.693
 
 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.