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PUBCHEM-ZINC00585211

 MMsINC code: MMs02710778
Type: Neutral
Formula: C17H13ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)N\N=C\c1ccccc1OC)cccc2
InChI:   InChI=1/C17H13ClN2O2S/c1-22-13-8-4-2-6-11(13)10-19-20-17(21)16-15(18)12-7-3-5-9-14(12)23-16/h2-10H,1H3,(H,20,21)/b19-10+

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Potential Energy
Epot(MMFF94)=100.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.822 g/mol  logS: -5.97617  SlogP: 4.3272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00189789  Sterimol/B1: 2.19927  Sterimol/B2: 2.37302  Sterimol/B3: 2.37707
  Sterimol/B4: 7.22747  Sterimol/L: 18.4314 
 
 Surface and Volume Properties
  Accessible surface: 576.981  Positive charged surface: 309.938  Negative charged surface: 261.404  Volume: 305.875
  Hydrophobic surface: 513.27  Hydrophilic surface: 63.711
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.