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ENAMINE-ZINC03316624

 MMsINC code: MMs01367308
Type: Neutral
Formula: C18H15ClN2O3S
SMILES:   Clc1cc(NC(=O)COC(=O)CCc2sc3c(n2)cccc3)ccc1
InChI:   InChI=1/C18H15ClN2O3S/c19-12-4-3-5-13(10-12)20-16(22)11-24-18(23)9-8-17-21-14-6-1-2-7-15(14)25-17/h1-7,10H,8-9,11H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=65.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.848 g/mol  logS: -4.95765  SlogP: 4.06417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305584  Sterimol/B1: 2.909  Sterimol/B2: 3.36875  Sterimol/B3: 5.09385
  Sterimol/B4: 5.4468  Sterimol/L: 21.9074 
 
 Surface and Volume Properties
  Accessible surface: 646.642  Positive charged surface: 332.13  Negative charged surface: 314.512  Volume: 327.75
  Hydrophobic surface: 541.107  Hydrophilic surface: 105.535
 
 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.