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IFLAB-ZINC02711154

 MMsINC code: MMs01998488
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S1CC(=O)N(CC(=O)Nc2ccc(OCC)cc2)C(=O)C1C
InChI:   InChI=1/C15H18N2O4S/c1-3-21-12-6-4-11(5-7-12)16-13(18)8-17-14(19)9-22-10(2)15(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=86.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.88638  SlogP: 1.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579263  Sterimol/B1: 3.25381  Sterimol/B2: 3.59665  Sterimol/B3: 4.11464
  Sterimol/B4: 5.16625  Sterimol/L: 17.9554 
 
 Surface and Volume Properties
  Accessible surface: 566.399  Positive charged surface: 360.782  Negative charged surface: 205.617  Volume: 291.625
  Hydrophobic surface: 378.899  Hydrophilic surface: 187.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.