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ENAMINE-ZINC05694666

 MMsINC code: MMs01634506
Type: Tautomer
Formula: C15H18ClN5S
SMILES:   Clc1nc(sc1\C=N\N1CCN(CC1)C)Nc1ccccc1
InChI:   InChI=1/C15H18ClN5S/c1-20-7-9-21(10-8-20)17-11-13-14(16)19-15(22-13)18-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,18,19)/b17-11+

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Potential Energy
Epot(MMFF94)=93.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.863 g/mol  logS: -3.59552  SlogP: 3.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234818  Sterimol/B1: 2.52361  Sterimol/B2: 3.96767  Sterimol/B3: 4.3332
  Sterimol/B4: 4.72222  Sterimol/L: 19.2296 
 
 Surface and Volume Properties
  Accessible surface: 601.232  Positive charged surface: 385.49  Negative charged surface: 215.742  Volume: 306.75
  Hydrophobic surface: 530.792  Hydrophilic surface: 70.44
 
 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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Parent related molecule:


MMs01634505
ENAMINE-ZINC05694666