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ENAMINE-ZINC06114848

 MMsINC code: MMs01658393
Type: Neutral
Formula: C17H18N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NCCC)=O
InChI:   InChI=1/C17H18N2O4S/c1-2-8-18-15(20)11-23-17(22)12-5-3-6-13(10-12)19-16(21)14-7-4-9-24-14/h3-7,9-10H,2,8,11H2,1H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=62.1967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -4.24482  SlogP: 2.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00859644  Sterimol/B1: 2.56671  Sterimol/B2: 3.00157  Sterimol/B3: 4.11335
  Sterimol/B4: 6.17664  Sterimol/L: 22.2255 
 
 Surface and Volume Properties
  Accessible surface: 634.05  Positive charged surface: 366.44  Negative charged surface: 267.61  Volume: 320.125
  Hydrophobic surface: 477.906  Hydrophilic surface: 156.144
 
 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.