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ENAMINE-ZINC05078667

 MMsINC code: MMs01584509
Type: Neutral
Formula: C20H21NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C20H21NO4S/c22-17(18-9-4-12-26-18)10-11-20(24)25-13-19(23)21-16-8-3-6-14-5-1-2-7-15(14)16/h1-2,4-5,7,9,12,16H,3,6,8,10-11,13H2,(H,21,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=63.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.457 g/mol  logS: -4.5098  SlogP: 3.54347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249758  Sterimol/B1: 2.49098  Sterimol/B2: 3.1396  Sterimol/B3: 3.91335
  Sterimol/B4: 7.4838  Sterimol/L: 21.0274 
 
 Surface and Volume Properties
  Accessible surface: 651.723  Positive charged surface: 378.045  Negative charged surface: 273.678  Volume: 347.75
  Hydrophobic surface: 541.751  Hydrophilic surface: 109.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.