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ENAMINE-ZINC03294286

 MMsINC code: MMs01354998
Type: Neutral
Formula: C17H22ClN5OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CC(CC(C2)C)C)n1N
InChI:   InChI=1/C17H22ClN5OS/c1-11-7-12(2)9-22(8-11)15(24)10-25-17-21-20-16(23(17)19)13-3-5-14(18)6-4-13/h3-6,11-12H,7-10,19H2,1-2H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.916 g/mol  logS: -6.23067  SlogP: 2.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301584  Sterimol/B1: 1.969  Sterimol/B2: 3.42005  Sterimol/B3: 3.77824
  Sterimol/B4: 7.0638  Sterimol/L: 19.8467 
 
 Surface and Volume Properties
  Accessible surface: 633.67  Positive charged surface: 360.451  Negative charged surface: 273.219  Volume: 344
  Hydrophobic surface: 442.085  Hydrophilic surface: 191.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.