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IBS-ZINC02429452

 MMsINC code: MMs01861250
Type: Neutral
Formula: C18H12ClN3O2S
SMILES:   Clc1ccc(NC(=O)CSc2ncnc3c2oc2c3cccc2)cc1
InChI:   InChI=1/C18H12ClN3O2S/c19-11-5-7-12(8-6-11)22-15(23)9-25-18-17-16(20-10-21-18)13-3-1-2-4-14(13)24-17/h1-8,10H,9H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.832 g/mol  logS: -7.61193  SlogP: 4.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00790104  Sterimol/B1: 2.62356  Sterimol/B2: 2.81291  Sterimol/B3: 4.11382
  Sterimol/B4: 5.86626  Sterimol/L: 20.8709 
 
 Surface and Volume Properties
  Accessible surface: 610.52  Positive charged surface: 318.418  Negative charged surface: 286.258  Volume: 319
  Hydrophobic surface: 458.128  Hydrophilic surface: 152.392
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.