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ASINEX-ZINC00904749

 MMsINC code: MMs00214302
Type: Neutral
Formula: C17H21ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CC(CCC2)C)n1C
InChI:   InChI=1/C17H21ClN4OS/c1-12-4-3-9-22(10-12)15(23)11-24-17-20-19-16(21(17)2)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=59.7794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.901 g/mol  logS: -5.94298  SlogP: 3.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183454  Sterimol/B1: 2.72657  Sterimol/B2: 3.40801  Sterimol/B3: 3.45796
  Sterimol/B4: 5.2453  Sterimol/L: 20.984 
 
 Surface and Volume Properties
  Accessible surface: 627.371  Positive charged surface: 377.333  Negative charged surface: 250.038  Volume: 336.75
  Hydrophobic surface: 501.283  Hydrophilic surface: 126.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.