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IBS-ZINC02368023

 MMsINC code: MMs01845158
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1ccc(NC(=O)CSc2nc(nc3c2oc2c3cccc2)C)cc1
InChI:   InChI=1/C19H14ClN3O2S/c1-11-21-17-14-4-2-3-5-15(14)25-18(17)19(22-11)26-10-16(24)23-13-8-6-12(20)7-9-13/h2-9H,10H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -7.60422  SlogP: 5.06862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00962074  Sterimol/B1: 1.969  Sterimol/B2: 2.49401  Sterimol/B3: 2.98353
  Sterimol/B4: 9.03415  Sterimol/L: 20.9122 
 
 Surface and Volume Properties
  Accessible surface: 639.592  Positive charged surface: 332.012  Negative charged surface: 301.494  Volume: 334.375
  Hydrophobic surface: 516.145  Hydrophilic surface: 123.447
 
 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.