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CHEMDIV-ZINC05036587

 MMsINC code: MMs00982264
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C17H17ClN2OS/c1-4-20-13-9-16(18)22-15(13)8-14(20)17(21)19-12-7-5-6-10(2)11(12)3/h5-9H,4H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=59.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -5.3214  SlogP: 5.51164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357297  Sterimol/B1: 1.99479  Sterimol/B2: 2.56565  Sterimol/B3: 4.10465
  Sterimol/B4: 7.57053  Sterimol/L: 17.4738 
 
 Surface and Volume Properties
  Accessible surface: 569.632  Positive charged surface: 278.782  Negative charged surface: 290.849  Volume: 309.75
  Hydrophobic surface: 523.03  Hydrophilic surface: 46.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.