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ENAMINE-ZINC03431102

 MMsINC code: MMs01437639
Type: Neutral
Formula: C17H13ClN2O3S
SMILES:   Clc1c2c(sc1C(=O)NNC(=O)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C17H13ClN2O3S/c1-23-11-8-6-10(7-9-11)16(21)19-20-17(22)15-14(18)12-4-2-3-5-13(12)24-15/h2-9H,1H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=91.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.821 g/mol  logS: -6.02142  SlogP: 3.6381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00151703  Sterimol/B1: 2.37449  Sterimol/B2: 2.37463  Sterimol/B3: 3.60581
  Sterimol/B4: 5.76142  Sterimol/L: 20.2065 
 
 Surface and Volume Properties
  Accessible surface: 592.106  Positive charged surface: 292.784  Negative charged surface: 293.921  Volume: 309.375
  Hydrophobic surface: 492.197  Hydrophilic surface: 99.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.