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CHEMBRIDGE-ZINC00957827

 MMsINC code: MMs00648765
Type: Neutral
Formula: C19H17Cl2N3OS2
SMILES:   Clc1ccc(Cl)cc1NC(=O)CSc1ncnc2sc3CC(CCc3c12)C
InChI:   InChI=1/C19H17Cl2N3OS2/c1-10-2-4-12-15(6-10)27-19-17(12)18(22-9-23-19)26-8-16(25)24-14-7-11(20)3-5-13(14)21/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,24,25)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=85.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.403 g/mol  logS: -8.95437  SlogP: 5.85364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201201  Sterimol/B1: 2.97696  Sterimol/B2: 3.13723  Sterimol/B3: 3.56268
  Sterimol/B4: 9.52267  Sterimol/L: 17.9 
 
 Surface and Volume Properties
  Accessible surface: 666.877  Positive charged surface: 349.862  Negative charged surface: 311.821  Volume: 368.25
  Hydrophobic surface: 521.138  Hydrophilic surface: 145.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.