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PUBCHEM-ZINC05464382

 MMsINC code: MMs03277187
Type: Neutral
Formula: C17H15ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)N\N=C(/CC)\c1oc(cc1)C)cccc2
InChI:   InChI=1/C17H15ClN2O2S/c1-3-12(13-9-8-10(2)22-13)19-20-17(21)16-15(18)11-6-4-5-7-14(11)23-16/h4-9H,3H2,1-2H3,(H,20,21)/b19-12-

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Potential Energy
Epot(MMFF94)=77.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.838 g/mol  logS: -6.49868  SlogP: 5.00022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278178  Sterimol/B1: 2.36113  Sterimol/B2: 3.48486  Sterimol/B3: 3.78671
  Sterimol/B4: 7.97594  Sterimol/L: 16.2846 
 
 Surface and Volume Properties
  Accessible surface: 579.561  Positive charged surface: 283.617  Negative charged surface: 289.981  Volume: 310.625
  Hydrophobic surface: 497.165  Hydrophilic surface: 82.396
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.