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ENAMINE-ZINC07005460

 MMsINC code: MMs01719162
Type: Neutral
Formula: C12H15ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(C)C)n1N
InChI:   InChI=1/C12H15ClN4S/c1-8(2)7-18-12-16-15-11(17(12)14)9-3-5-10(13)6-4-9/h3-6,8H,7,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=58.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.799 g/mol  logS: -5.73715  SlogP: 3.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194793  Sterimol/B1: 2.63329  Sterimol/B2: 2.86637  Sterimol/B3: 3.37954
  Sterimol/B4: 4.9869  Sterimol/L: 17.7392 
 
 Surface and Volume Properties
  Accessible surface: 508.215  Positive charged surface: 267.572  Negative charged surface: 240.643  Volume: 258.25
  Hydrophobic surface: 346.967  Hydrophilic surface: 161.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.