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CHEMBLOCK-ZINC04494479

 MMsINC code: MMs00554356
Type: Neutral
Formula: C18H11ClN2OS
SMILES:   Clc1ccccc1\C=C/C=C\1/Sc2n(c3c(n2)cccc3)C/1=O
InChI:   InChI=1/C18H11ClN2OS/c19-13-8-2-1-6-12(13)7-5-11-16-17(22)21-15-10-4-3-9-14(15)20-18(21)23-16/h1-11H/b7-5-,16-11+

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Potential Energy
Epot(MMFF94)=99.3583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.818 g/mol  logS: -6.84155  SlogP: 5.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156766  Sterimol/B1: 2.10439  Sterimol/B2: 2.79834  Sterimol/B3: 4.13598
  Sterimol/B4: 5.99674  Sterimol/L: 17.6573 
 
 Surface and Volume Properties
  Accessible surface: 547.264  Positive charged surface: 230.742  Negative charged surface: 316.522  Volume: 295.75
  Hydrophobic surface: 476.323  Hydrophilic surface: 70.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.