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CHEMDIV-ZINC03658347

 MMsINC code: MMs00915478
Type: Neutral
Formula: C20H19ClN2OS
SMILES:   Clc1ccc(Sc2nc3c(cccc3)c(c2)C(=O)NC(CC)C)cc1
InChI:   InChI=1/C20H19ClN2OS/c1-3-13(2)22-20(24)17-12-19(23-18-7-5-4-6-16(17)18)25-15-10-8-14(21)9-11-15/h4-13H,3H2,1-2H3,(H,22,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=64.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.904 g/mol  logS: -6.86655  SlogP: 5.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708641  Sterimol/B1: 2.23229  Sterimol/B2: 2.46555  Sterimol/B3: 5.31084
  Sterimol/B4: 8.6749  Sterimol/L: 17.8159 
 
 Surface and Volume Properties
  Accessible surface: 630.78  Positive charged surface: 325.052  Negative charged surface: 300.434  Volume: 348.125
  Hydrophobic surface: 515.833  Hydrophilic surface: 114.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.