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CHEMDIV-ZINC06798792

 MMsINC code: MMs01027153
Type: Neutral
Formula: C18H17ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCC)cccc3)cc1
InChI:   InChI=1/C18H17ClN2OS/c1-2-11-20-18(22)16-17(14-5-3-4-6-15(14)21-16)23-13-9-7-12(19)8-10-13/h3-10,21H,2,11H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=44.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -6.08236  SlogP: 5.1123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980753  Sterimol/B1: 4.37048  Sterimol/B2: 4.38089  Sterimol/B3: 6.48293
  Sterimol/B4: 6.67544  Sterimol/L: 14.9973 
 
 Surface and Volume Properties
  Accessible surface: 593.89  Positive charged surface: 311.447  Negative charged surface: 279.514  Volume: 319.375
  Hydrophobic surface: 519.266  Hydrophilic surface: 74.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.