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ENAMINE-ZINC04804936

 MMsINC code: MMs01552031
Type: Neutral
Formula: C15H15ClN4OS
SMILES:   Clc1cc(N(C(=O)CSc2nccn2C)CCC#N)ccc1
InChI:   InChI=1/C15H15ClN4OS/c1-19-9-7-18-15(19)22-11-14(21)20(8-3-6-17)13-5-2-4-12(16)10-13/h2,4-5,7,9-10H,3,8,11H2,1H3

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Potential Energy
Epot(MMFF94)=63.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.831 g/mol  logS: -4.39027  SlogP: 3.47168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667011  Sterimol/B1: 2.04705  Sterimol/B2: 3.82411  Sterimol/B3: 4.54648
  Sterimol/B4: 9.01516  Sterimol/L: 16.1264 
 
 Surface and Volume Properties
  Accessible surface: 587.342  Positive charged surface: 335.764  Negative charged surface: 251.578  Volume: 305.625
  Hydrophobic surface: 412.42  Hydrophilic surface: 174.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.