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IBS-ZINC02400122

 MMsINC code: MMs01851571
Type: Neutral
Formula: C18H11Cl2N3O2S
SMILES:   Clc1cc(NC(=O)CSc2ncnc3c2oc2c3cccc2)ccc1Cl
InChI:   InChI=1/C18H11Cl2N3O2S/c19-12-6-5-10(7-13(12)20)23-15(24)8-26-18-17-16(21-9-22-18)11-3-1-2-4-14(11)25-17/h1-7,9H,8H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.277 g/mol  logS: -8.34622  SlogP: 5.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00857182  Sterimol/B1: 2.84659  Sterimol/B2: 3.28841  Sterimol/B3: 4.11919
  Sterimol/B4: 5.84637  Sterimol/L: 20.8651 
 
 Surface and Volume Properties
  Accessible surface: 630.518  Positive charged surface: 302.908  Negative charged surface: 321.767  Volume: 331.25
  Hydrophobic surface: 478.127  Hydrophilic surface: 152.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.