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ENAMINE-ZINC03485755

 MMsINC code: MMs01468246
Type: Neutral
Formula: C17H23ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N(C(C)C)C(C)C)n1C
InChI:   InChI=1/C17H23ClN4OS/c1-11(2)22(12(3)4)15(23)10-24-17-20-19-16(21(17)5)13-6-8-14(18)9-7-13/h6-9,11-12H,10H2,1-5H3

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Potential Energy
Epot(MMFF94)=106.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.917 g/mol  logS: -6.2959  SlogP: 4.2322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430181  Sterimol/B1: 2.54162  Sterimol/B2: 2.86038  Sterimol/B3: 4.44354
  Sterimol/B4: 6.34607  Sterimol/L: 19.9644 
 
 Surface and Volume Properties
  Accessible surface: 610.012  Positive charged surface: 330.563  Negative charged surface: 279.448  Volume: 342.125
  Hydrophobic surface: 443.966  Hydrophilic surface: 166.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.