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IFLAB-ZINC04166795

 MMsINC code: MMs02024389
Type: Neutral
Formula: C19H14ClN5O2S
SMILES:   Clc1ccc(cc1)C(=O)CSc1ncnc2n(nnc12)-c1ccc(OC)cc1
InChI:   InChI=1/C19H14ClN5O2S/c1-27-15-8-6-14(7-9-15)25-18-17(23-24-25)19(22-11-21-18)28-10-16(26)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3

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Potential Energy
Epot(MMFF94)=114.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.873 g/mol  logS: -6.75847  SlogP: 3.8475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00705828  Sterimol/B1: 2.54489  Sterimol/B2: 2.72542  Sterimol/B3: 2.94223
  Sterimol/B4: 6.14724  Sterimol/L: 22.7195 
 
 Surface and Volume Properties
  Accessible surface: 662.588  Positive charged surface: 345.957  Negative charged surface: 316.632  Volume: 356.75
  Hydrophobic surface: 485.693  Hydrophilic surface: 176.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.