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CHEMBRIDGE-ZINC01151830

 MMsINC code: MMs00672754
Type: Neutral
Formula: C20H18ClN3O2S
SMILES:   Clc1ccc(NC(=O)c2sc3nc4CC(CC(=O)c4cc3c2N)(C)C)cc1
InChI:   InChI=1/C20H18ClN3O2S/c1-20(2)8-14-12(15(25)9-20)7-13-16(22)17(27-19(13)24-14)18(26)23-11-5-3-10(21)4-6-11/h3-7H,8-9,22H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=96.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.902 g/mol  logS: -6.72558  SlogP: 4.93927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238404  Sterimol/B1: 2.14426  Sterimol/B2: 3.98957  Sterimol/B3: 4.49227
  Sterimol/B4: 4.90157  Sterimol/L: 20.9407 
 
 Surface and Volume Properties
  Accessible surface: 623.327  Positive charged surface: 315.251  Negative charged surface: 302.5  Volume: 350.75
  Hydrophobic surface: 453.62  Hydrophilic surface: 169.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.