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IBS-ZINC02367507

 MMsINC code: MMs01845036
Type: Neutral
Formula: C16H14N4O3S4
SMILES:   s1cccc1CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H14N4O3S4/c21-14(10-12-2-1-8-25-12)19-15(24)18-11-3-5-13(6-4-11)27(22,23)20-16-17-7-9-26-16/h1-9H,10H2,(H,17,20)(H2,18,19,21,24)

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Potential Energy
Epot(MMFF94)=111.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.577 g/mol  logS: -5.81971  SlogP: 3.06107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031741  Sterimol/B1: 3.24854  Sterimol/B2: 4.4826  Sterimol/B3: 4.53882
  Sterimol/B4: 5.26306  Sterimol/L: 20.1669 
 
 Surface and Volume Properties
  Accessible surface: 638.415  Positive charged surface: 319.681  Negative charged surface: 318.734  Volume: 350.125
  Hydrophobic surface: 416.246  Hydrophilic surface: 222.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.