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CHEMBRIDGE-ZINC04865347

 MMsINC code: MMs00804696
Type: Neutral
Formula: C18H22ClN3OS
SMILES:   Clc1cc(ccc1C)Cc1sc(nc1)NC(=O)CN1CCCCC1
InChI:   InChI=1/C18H22ClN3OS/c1-13-5-6-14(10-16(13)19)9-15-11-20-18(24-15)21-17(23)12-22-7-3-2-4-8-22/h5-6,10-11H,2-4,7-9,12H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=68.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.913 g/mol  logS: -4.56099  SlogP: 4.12009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664429  Sterimol/B1: 2.15301  Sterimol/B2: 3.95069  Sterimol/B3: 4.71242
  Sterimol/B4: 6.72194  Sterimol/L: 18.905 
 
 Surface and Volume Properties
  Accessible surface: 634.772  Positive charged surface: 417.21  Negative charged surface: 217.562  Volume: 340.625
  Hydrophobic surface: 572.508  Hydrophilic surface: 62.264
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00804697
CHEMBRIDGE-ZINC04865347