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ASINEX-ZINC05006214

 MMsINC code: MMs00433986
Type: Neutral
Formula: C15H11ClN2O2S
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)\C=C\1/SC(NC/1=O)=N
InChI:   InChI=1/C15H11ClN2O2S/c1-8-2-3-9(6-11(8)16)12-5-4-10(20-12)7-13-14(19)18-15(17)21-13/h2-7H,1H3,(H2,17,18,19)/b13-7-

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Potential Energy
Epot(MMFF94)=28.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.784 g/mol  logS: -6.33293  SlogP: 4.04709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00342775  Sterimol/B1: 2.18072  Sterimol/B2: 2.51221  Sterimol/B3: 3.87802
  Sterimol/B4: 6.99441  Sterimol/L: 15.3654 
 
 Surface and Volume Properties
  Accessible surface: 525.074  Positive charged surface: 247.65  Negative charged surface: 277.424  Volume: 273.625
  Hydrophobic surface: 352.761  Hydrophilic surface: 172.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.