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CHEMDIV-ZINC02328708

 MMsINC code: MMs00873910
Type: Neutral
Formula: C15H13ClN4O2S
SMILES:   ClC=1C(=O)N(N=CC=1N1CCOCC1)c1sc2c(n1)cccc2
InChI:   InChI=1/C15H13ClN4O2S/c16-13-11(19-5-7-22-8-6-19)9-17-20(14(13)21)15-18-10-3-1-2-4-12(10)23-15/h1-4,9H,5-8H2

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Potential Energy
Epot(MMFF94)=135.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.814 g/mol  logS: -4.74748  SlogP: 2.5202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353219  Sterimol/B1: 2.85916  Sterimol/B2: 3.22239  Sterimol/B3: 3.6968
  Sterimol/B4: 6.23428  Sterimol/L: 17.1512 
 
 Surface and Volume Properties
  Accessible surface: 542.828  Positive charged surface: 330.387  Negative charged surface: 212.441  Volume: 293.125
  Hydrophobic surface: 423.755  Hydrophilic surface: 119.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.