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ENAMINE-ZINC03507444

 MMsINC code: MMs01480644
Type: Neutral
Formula: C19H19ClN4O2S
SMILES:   Clc1ccc(nc1)NC(=O)CSC1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C19H19ClN4O2S/c1-3-12(2)24-18(26)14-6-4-5-7-15(14)22-19(24)27-11-17(25)23-16-9-8-13(20)10-21-16/h4-10,12H,3,11H2,1-2H3,(H,21,23,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=64.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.906 g/mol  logS: -5.77333  SlogP: 4.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048779  Sterimol/B1: 2.33489  Sterimol/B2: 2.89193  Sterimol/B3: 6.10196
  Sterimol/B4: 9.17078  Sterimol/L: 18.6571 
 
 Surface and Volume Properties
  Accessible surface: 654.036  Positive charged surface: 374.792  Negative charged surface: 279.244  Volume: 360.375
  Hydrophobic surface: 511.555  Hydrophilic surface: 142.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.