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PUBCHEM-ZINC02076157

 MMsINC code: MMs02869938
Type: Ionized
Formula: C26H23N2O5S-
SMILES:   S\1\C(=C/c2c3cc(OCC)ccc3ccc2OCC)\C(=O)N(C)/C/1=N\c1ccc(cc1)C
(=O)[O-]
InChI:   InChI=1/C26H24N2O5S/c1-4-32-19-12-8-16-9-13-22(33-5-2)21(20(16)14-19)15-23-24(29)28(3)26(34-23)27-18-10-6-17(7-11-18)25(30)31/h6-15H,4-5H2,1-3H3,(H,30,31)/p-1/b23-15-,27-26-

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Potential Energy
Epot(MMFF94)=81.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.545 g/mol  logS: -7.76621  SlogP: 4.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258464  Sterimol/B1: 3.03893  Sterimol/B2: 6.18583  Sterimol/B3: 6.24646
  Sterimol/B4: 8.63608  Sterimol/L: 17.8002 
 
 Surface and Volume Properties
  Accessible surface: 760.575  Positive charged surface: 464.485  Negative charged surface: 287.07  Volume: 441.375
  Hydrophobic surface: 562.303  Hydrophilic surface: 198.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02869936
PUBCHEM-ZINC02076157