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ENAMINE-ZINC03304370

 MMsINC code: MMs01360250
Type: Neutral
Formula: C17H23NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C17H23NO4S/c1-12-5-2-3-6-13(12)18-16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3,(H,18,20)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=40.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.44 g/mol  logS: -3.51395  SlogP: 2.9491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435731  Sterimol/B1: 2.13673  Sterimol/B2: 2.75839  Sterimol/B3: 4.53436
  Sterimol/B4: 6.56306  Sterimol/L: 20.0107 
 
 Surface and Volume Properties
  Accessible surface: 613.833  Positive charged surface: 381.466  Negative charged surface: 232.367  Volume: 319.625
  Hydrophobic surface: 489.181  Hydrophilic surface: 124.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.