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ASINEX-ZINC04927134

 MMsINC code: MMs00404917
Type: Neutral
Formula: C16H19ClN4OS
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)Nc2sc(cn2)C)ccc1
InChI:   InChI=1/C16H19ClN4OS/c1-12-10-18-16(23-12)19-15(22)11-20-5-7-21(8-6-20)14-4-2-3-13(17)9-14/h2-4,9-10H,5-8,11H2,1H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=144.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.874 g/mol  logS: -3.8745  SlogP: 2.86562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038848  Sterimol/B1: 3.08859  Sterimol/B2: 3.81783  Sterimol/B3: 4.11881
  Sterimol/B4: 5.76432  Sterimol/L: 19.2721 
 
 Surface and Volume Properties
  Accessible surface: 601.181  Positive charged surface: 372.593  Negative charged surface: 228.588  Volume: 318
  Hydrophobic surface: 524.741  Hydrophilic surface: 76.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00404918
ASINEX-ZINC04927134