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CHEMBLOCK-ZINC00643458

 MMsINC code: MMs00505952
Type: Neutral
Formula: C16H14N2O2S3
SMILES:   s1c2cc(S(=O)(=O)N3CCc4c3cccc4)ccc2nc1SC
InChI:   InChI=1/C16H14N2O2S3/c1-21-16-17-13-7-6-12(10-15(13)22-16)23(19,20)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -5.61442  SlogP: 3.76957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106897  Sterimol/B1: 2.83656  Sterimol/B2: 3.82739  Sterimol/B3: 5.44333
  Sterimol/B4: 5.6187  Sterimol/L: 15.972 
 
 Surface and Volume Properties
  Accessible surface: 567.248  Positive charged surface: 279.011  Negative charged surface: 288.237  Volume: 306.5
  Hydrophobic surface: 447.368  Hydrophilic surface: 119.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.