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CHEMDIV-ZINC03633882

 MMsINC code: MMs00912321
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccc(OC(C(=O)Nc2sc(nn2)Cc2ccc(OC)cc2)(C)C)cc1
InChI:   InChI=1/C20H20ClN3O3S/c1-20(2,27-16-10-6-14(21)7-11-16)18(25)22-19-24-23-17(28-19)12-13-4-8-15(26-3)9-5-13/h4-11H,12H2,1-3H3,(H,22,24,25)

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Potential Energy
Epot(MMFF94)=143.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -6.44374  SlogP: 4.58697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927451  Sterimol/B1: 3.18663  Sterimol/B2: 3.79947  Sterimol/B3: 5.27495
  Sterimol/B4: 8.17279  Sterimol/L: 18.5457 
 
 Surface and Volume Properties
  Accessible surface: 681.504  Positive charged surface: 372.808  Negative charged surface: 308.695  Volume: 373.875
  Hydrophobic surface: 567.812  Hydrophilic surface: 113.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.