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PEAKDALE-ZINC01496345

 MMsINC code: MMs02609969
Type: Neutral
Formula: C12H9ClN2O2S
SMILES:   Clc1cnc(Sc2cc(ccc2)C(OC)=O)nc1
InChI:   InChI=1/C12H9ClN2O2S/c1-17-11(16)8-3-2-4-10(5-8)18-12-14-6-9(13)7-15-12/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=49.0314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.735 g/mol  logS: -4.85076  SlogP: 3.0678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946994  Sterimol/B1: 2.78877  Sterimol/B2: 3.66784  Sterimol/B3: 4.15823
  Sterimol/B4: 6.40784  Sterimol/L: 14.5378 
 
 Surface and Volume Properties
  Accessible surface: 491.414  Positive charged surface: 283.341  Negative charged surface: 208.074  Volume: 239.25
  Hydrophobic surface: 389.419  Hydrophilic surface: 101.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.