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IBS-ZINC02368096

 MMsINC code: MMs01845204
Type: Neutral
Formula: C20H19ClN2O2S2
SMILES:   Clc1ccc(cc1)-c1scc(n1)-c1cc(S(=O)(=O)N2CCCCC2)ccc1
InChI:   InChI=1/C20H19ClN2O2S2/c21-17-9-7-15(8-10-17)20-22-19(14-26-20)16-5-4-6-18(13-16)27(24,25)23-11-2-1-3-12-23/h4-10,13-14H,1-3,11-12H2

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Potential Energy
Epot(MMFF94)=56.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.969 g/mol  logS: -6.73735  SlogP: 5.3051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478756  Sterimol/B1: 2.46377  Sterimol/B2: 3.71503  Sterimol/B3: 3.91561
  Sterimol/B4: 9.96031  Sterimol/L: 17.2135 
 
 Surface and Volume Properties
  Accessible surface: 648.069  Positive charged surface: 319.549  Negative charged surface: 328.521  Volume: 368.5
  Hydrophobic surface: 583.603  Hydrophilic surface: 64.466
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.