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PUBCHEM-ZINC05547577

 MMsINC code: MMs03303788
Type: Neutral
Formula: C16H13ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)N\N=C(\C)/c1oc(cc1)C)cccc2
InChI:   InChI=1/C16H13ClN2O2S/c1-9-7-8-12(21-9)10(2)18-19-16(20)15-14(17)11-5-3-4-6-13(11)22-15/h3-8H,1-2H3,(H,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=80.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.811 g/mol  logS: -6.29691  SlogP: 4.61012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00364497  Sterimol/B1: 2.19304  Sterimol/B2: 2.51235  Sterimol/B3: 3.71915
  Sterimol/B4: 5.46469  Sterimol/L: 19.0174 
 
 Surface and Volume Properties
  Accessible surface: 568.781  Positive charged surface: 269.595  Negative charged surface: 293.831  Volume: 292.875
  Hydrophobic surface: 508.712  Hydrophilic surface: 60.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.