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IBS-ZINC02412328

 MMsINC code: MMs01855612
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2ncnc3c2oc2c3cccc2)ccc1C
InChI:   InChI=1/C19H14ClN3O2S/c1-11-6-7-12(8-14(11)20)23-16(24)9-26-19-18-17(21-10-22-19)13-4-2-3-5-15(13)25-18/h2-8,10H,9H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=80.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -7.7724  SlogP: 5.06862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00870078  Sterimol/B1: 2.66774  Sterimol/B2: 3.35139  Sterimol/B3: 3.37718
  Sterimol/B4: 6.67677  Sterimol/L: 20.711 
 
 Surface and Volume Properties
  Accessible surface: 631.604  Positive charged surface: 347.083  Negative charged surface: 278.652  Volume: 334.75
  Hydrophobic surface: 480.495  Hydrophilic surface: 151.109
 
 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.