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PUBCHEM-ZINC06423556

 MMsINC code: MMs03723338
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1cc(cc1)CC(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C18H19NO3S/c20-17(11-22-18(21)10-13-8-9-23-12-13)19-16-7-3-5-14-4-1-2-6-15(14)16/h1-2,4,6,8-9,12,16H,3,5,7,10-11H2,(H,19,20)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=68.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -4.32316  SlogP: 3.12304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332548  Sterimol/B1: 2.50253  Sterimol/B2: 3.10091  Sterimol/B3: 3.42599
  Sterimol/B4: 7.52083  Sterimol/L: 18.1664 
 
 Surface and Volume Properties
  Accessible surface: 596.685  Positive charged surface: 346.859  Negative charged surface: 249.826  Volume: 311.125
  Hydrophobic surface: 522.38  Hydrophilic surface: 74.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.