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ENAMINE-ZINC03304364

 MMsINC code: MMs01360246
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+/m0/s1

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Potential Energy
Epot(MMFF94)=40.8092 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: 0.0435713  Sterimol/B1: 2.13656  Sterimol/B2: 2.76349  Sterimol/B3: 4.52942
  Sterimol/B4: 6.56542  Sterimol/L: 20.0106 
 
 Surface and Volume Properties
  Accessible surface: 619.401  Positive charged surface: 382.038  Negative charged surface: 237.363  Volume: 319.75
  Hydrophobic surface: 491.797  Hydrophilic surface: 127.604
 
 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.