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CHEMBLOCK-ZINC04624675

 MMsINC code: MMs00564553
Type: Neutral
Formula: C20H18ClN3O2S
SMILES:   Clc1ccccc1C(=O)Nc1c2c(sc1C(=O)NCC=C)nc(cc2C)C
InChI:   InChI=1/C20H18ClN3O2S/c1-4-9-22-19(26)17-16(15-11(2)10-12(3)23-20(15)27-17)24-18(25)13-7-5-6-8-14(13)21/h4-8,10H,1,9H2,2-3H3,(H,22,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=117.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.902 g/mol  logS: -6.67854  SlogP: 4.73464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612456  Sterimol/B1: 2.63709  Sterimol/B2: 5.11821  Sterimol/B3: 7.14434
  Sterimol/B4: 8.30783  Sterimol/L: 15.2946 
 
 Surface and Volume Properties
  Accessible surface: 649.041  Positive charged surface: 330.145  Negative charged surface: 314.598  Volume: 357.625
  Hydrophobic surface: 513.999  Hydrophilic surface: 135.042
 
 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.