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ENAMINE-ZINC06509053

 MMsINC code: MMs01665416
Type: Neutral
Formula: C16H17ClN4O2S
SMILES:   Clc1sc(cc1)C(=O)CCC(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C16H17ClN4O2S/c17-14-4-3-13(24-14)12(22)2-5-15(23)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1,3-4,6-7H,2,5,8-11H2

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Potential Energy
Epot(MMFF94)=81.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.857 g/mol  logS: -3.74762  SlogP: 2.5032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422199  Sterimol/B1: 2.6089  Sterimol/B2: 3.20026  Sterimol/B3: 4.94417
  Sterimol/B4: 5.19552  Sterimol/L: 20.2696 
 
 Surface and Volume Properties
  Accessible surface: 603.946  Positive charged surface: 377.022  Negative charged surface: 226.925  Volume: 319
  Hydrophobic surface: 508.992  Hydrophilic surface: 94.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.