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ENAMINE-ZINC03434219

 MMsINC code: MMs01439508
Type: Neutral
Formula: C18H13Cl2NO3S
SMILES:   Clc1cc(Cl)ccc1OCC(OCc1sc(nc1)-c1ccccc1)=O
InChI:   InChI=1/C18H13Cl2NO3S/c19-13-6-7-16(15(20)8-13)23-11-17(22)24-10-14-9-21-18(25-14)12-4-2-1-3-5-12/h1-9H,10-11H2

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Potential Energy
Epot(MMFF94)=77.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.278 g/mol  logS: -6.78812  SlogP: 5.5055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336916  Sterimol/B1: 3.2359  Sterimol/B2: 3.51281  Sterimol/B3: 3.81079
  Sterimol/B4: 5.7417  Sterimol/L: 21.2704 
 
 Surface and Volume Properties
  Accessible surface: 653.225  Positive charged surface: 300.402  Negative charged surface: 352.823  Volume: 335
  Hydrophobic surface: 584.428  Hydrophilic surface: 68.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.