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CHEMBRIDGE-ZINC01076953

 MMsINC code: MMs00659084
Type: Neutral
Formula: C16H21ClN4OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N(CC)CC)n1CC
InChI:   InChI=1/C16H21ClN4OS/c1-4-20(5-2)14(22)11-23-16-19-18-15(21(16)6-3)12-8-7-9-13(17)10-12/h7-10H,4-6,11H2,1-3H3

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Potential Energy
Epot(MMFF94)=56.5733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.89 g/mol  logS: -5.96869  SlogP: 3.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258602  Sterimol/B1: 2.42245  Sterimol/B2: 2.95609  Sterimol/B3: 3.38299
  Sterimol/B4: 7.62663  Sterimol/L: 18.2181 
 
 Surface and Volume Properties
  Accessible surface: 608.748  Positive charged surface: 343.185  Negative charged surface: 265.563  Volume: 331
  Hydrophobic surface: 454.961  Hydrophilic surface: 153.787
 
 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.