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CHEMBRIDGE-ZINC01076956

 MMsINC code: MMs00659086
Type: Neutral
Formula: C15H18ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(OC(C)C)=O)n1CC
InChI:   InChI=1/C15H18ClN3O2S/c1-4-19-14(11-6-5-7-12(16)8-11)17-18-15(19)22-9-13(20)21-10(2)3/h5-8,10H,4,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=55.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.847 g/mol  logS: -6.31028  SlogP: 3.9285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220366  Sterimol/B1: 2.45221  Sterimol/B2: 3.03681  Sterimol/B3: 3.37968
  Sterimol/B4: 7.01448  Sterimol/L: 18.8463 
 
 Surface and Volume Properties
  Accessible surface: 597.256  Positive charged surface: 329.046  Negative charged surface: 268.209  Volume: 308.375
  Hydrophobic surface: 435.74  Hydrophilic surface: 161.516
 
 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.