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ENAMINE-ZINC03455098

 MMsINC code: MMs01453502
Type: Neutral
Formula: C19H19ClN4O3S
SMILES:   Clc1ccc(nc1)NC(=O)C(SC1=Nc2c(cccc2)C(=O)N1CCCO)C
InChI:   InChI=1/C19H19ClN4O3S/c1-12(17(26)23-16-8-7-13(20)11-21-16)28-19-22-15-6-3-2-5-14(15)18(27)24(19)9-4-10-25/h2-3,5-8,11-12,25H,4,9-10H2,1H3,(H,21,23,26)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.905 g/mol  logS: -5.24358  SlogP: 3.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456846  Sterimol/B1: 2.44897  Sterimol/B2: 4.74384  Sterimol/B3: 4.79355
  Sterimol/B4: 9.17355  Sterimol/L: 18.6687 
 
 Surface and Volume Properties
  Accessible surface: 681.106  Positive charged surface: 400.253  Negative charged surface: 280.853  Volume: 367.5
  Hydrophobic surface: 503.183  Hydrophilic surface: 177.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.