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PUBCHEM-ZINC06265134

 MMsINC code: MMs03646804
Type: Neutral
Formula: C18H17ClN2O2S
SMILES:   Clc1cc2nc(sc2cc1C)NC(=O)c1cc(OCCC)ccc1
InChI:   InChI=1/C18H17ClN2O2S/c1-3-7-23-13-6-4-5-12(9-13)17(22)21-18-20-15-10-14(19)11(2)8-16(15)24-18/h4-6,8-10H,3,7H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=64.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -6.11584  SlogP: 5.29922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00487337  Sterimol/B1: 2.37518  Sterimol/B2: 2.51179  Sterimol/B3: 4.09206
  Sterimol/B4: 6.08339  Sterimol/L: 20.9473 
 
 Surface and Volume Properties
  Accessible surface: 624.295  Positive charged surface: 333.315  Negative charged surface: 290.98  Volume: 328.5
  Hydrophobic surface: 528.062  Hydrophilic surface: 96.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.