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ENAMINE-ZINC06649038

 MMsINC code: MMs01690409
Type: Neutral
Formula: C17H17ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSc1oc(nn1)C1CCCCC1
InChI:   InChI=1/C17H17ClN4O2S/c18-13-8-6-11(7-9-13)15-19-14(24-22-15)10-25-17-21-20-16(23-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2

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Potential Energy
Epot(MMFF94)=58.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.868 g/mol  logS: -8.42988  SlogP: 5.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143274  Sterimol/B1: 2.78353  Sterimol/B2: 3.09078  Sterimol/B3: 3.14726
  Sterimol/B4: 5.29797  Sterimol/L: 22.3891 
 
 Surface and Volume Properties
  Accessible surface: 635.396  Positive charged surface: 334.966  Negative charged surface: 300.43  Volume: 330.75
  Hydrophobic surface: 483.259  Hydrophilic surface: 152.137
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.