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ENAMINE-ZINC06847861

 MMsINC code: MMs01704652
Type: Neutral
Formula: C20H17ClN4O2S
SMILES:   Clc1cc2c(N=CN(CC(=O)N(C(C)c3sc4c(n3)cccc4)C)C2=O)cc1
InChI:   InChI=1/C20H17ClN4O2S/c1-12(19-23-16-5-3-4-6-17(16)28-19)24(2)18(26)10-25-11-22-15-8-7-13(21)9-14(15)20(25)27/h3-9,11-12H,10H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.901 g/mol  logS: -5.39465  SlogP: 4.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704546  Sterimol/B1: 2.12638  Sterimol/B2: 2.38685  Sterimol/B3: 5.10555
  Sterimol/B4: 9.13798  Sterimol/L: 18.1325 
 
 Surface and Volume Properties
  Accessible surface: 646.672  Positive charged surface: 346.945  Negative charged surface: 299.728  Volume: 363
  Hydrophobic surface: 516.039  Hydrophilic surface: 130.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.