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ENAMINE-ZINC03516834

 MMsINC code: MMs01486584
Type: Neutral
Formula: C16H19ClN6O2S
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)NC(=O)NC2CCCC2)n1N
InChI:   InChI=1/C16H19ClN6O2S/c17-12-8-4-3-7-11(12)14-21-22-16(23(14)18)26-9-13(24)20-15(25)19-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9,18H2,(H2,19,20,24,25)

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Potential Energy
Epot(MMFF94)=63.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.887 g/mol  logS: -6.36342  SlogP: 2.1728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154473  Sterimol/B1: 3.38528  Sterimol/B2: 3.45911  Sterimol/B3: 3.57138
  Sterimol/B4: 5.86793  Sterimol/L: 22.1428 
 
 Surface and Volume Properties
  Accessible surface: 654.626  Positive charged surface: 387.714  Negative charged surface: 266.912  Volume: 341.875
  Hydrophobic surface: 444.826  Hydrophilic surface: 209.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.