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IBS-ZINC02264882

 MMsINC code: MMs01818621
Type: Neutral
Formula: C17H9Cl2N3OS
SMILES:   Clc1ccccc1\C=C/1\Sc2n(nc(n2)-c2cc(Cl)ccc2)C\1=O
InChI:   InChI=1/C17H9Cl2N3OS/c18-12-6-3-5-11(8-12)15-20-17-22(21-15)16(23)14(24-17)9-10-4-1-2-7-13(10)19/h1-9H/b14-9+

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Potential Energy
Epot(MMFF94)=110.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.251 g/mol  logS: -7.93448  SlogP: 5.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019475  Sterimol/B1: 2.17326  Sterimol/B2: 3.70059  Sterimol/B3: 4.55642
  Sterimol/B4: 6.77588  Sterimol/L: 17.3675 
 
 Surface and Volume Properties
  Accessible surface: 571.161  Positive charged surface: 217.848  Negative charged surface: 353.313  Volume: 308.75
  Hydrophobic surface: 492.408  Hydrophilic surface: 78.753
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.