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IFLAB-ZINC04570701

 MMsINC code: MMs02060791
Type: Neutral
Formula: C18H17ClN2O2S2
SMILES:   Clc1ccc(S(=O)(=O)NCCc2nc(sc2)-c2cc(ccc2)C)cc1
InChI:   InChI=1/C18H17ClN2O2S2/c1-13-3-2-4-14(11-13)18-21-16(12-24-18)9-10-20-25(22,23)17-7-5-15(19)6-8-17/h2-8,11-12,20H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.931 g/mol  logS: -5.96865  SlogP: 4.29289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504802  Sterimol/B1: 3.28109  Sterimol/B2: 3.75058  Sterimol/B3: 6.27364
  Sterimol/B4: 6.8514  Sterimol/L: 16.3321 
 
 Surface and Volume Properties
  Accessible surface: 642.845  Positive charged surface: 297.399  Negative charged surface: 345.446  Volume: 346.25
  Hydrophobic surface: 548.939  Hydrophilic surface: 93.906
 
 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.