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CHEMDIV-ZINC05036607

 MMsINC code: MMs00982275
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCCc1ccccc1
InChI:   InChI=1/C17H17ClN2OS/c1-2-20-13-11-16(18)22-15(13)10-14(20)17(21)19-9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=33.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -4.69252  SlogP: 4.61497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473613  Sterimol/B1: 2.53893  Sterimol/B2: 3.05397  Sterimol/B3: 4.16655
  Sterimol/B4: 7.70202  Sterimol/L: 19.1913 
 
 Surface and Volume Properties
  Accessible surface: 588.225  Positive charged surface: 297.58  Negative charged surface: 290.645  Volume: 308
  Hydrophobic surface: 530.043  Hydrophilic surface: 58.182
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.