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PUBCHEM-ZINC00689132

 MMsINC code: MMs02728006
Type: Neutral
Formula: C23H23NO4S
SMILES:   s1cc(-c2cc3c(cc2)cccc3)c(C(OC(C)C)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C23H23NO4S/c1-14(2)28-23(26)20-18(17-10-9-15-6-3-4-7-16(15)12-17)13-29-22(20)24-21(25)19-8-5-11-27-19/h3-4,6-7,9-10,12-14,19H,5,8,11H2,1-2H3,(H,24,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=107.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -7.58741  SlogP: 5.251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630359  Sterimol/B1: 2.37731  Sterimol/B2: 2.52683  Sterimol/B3: 5.45837
  Sterimol/B4: 9.1392  Sterimol/L: 19.2827 
 
 Surface and Volume Properties
  Accessible surface: 682.879  Positive charged surface: 407.883  Negative charged surface: 266.778  Volume: 388.125
  Hydrophobic surface: 579.258  Hydrophilic surface: 103.621
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.