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PUBCHEM-ZINC01132641

 MMsINC code: MMs02776474
Type: Neutral
Formula: C23H22N2O5S
SMILES:   S1(=O)(=O)N(CC(O)Cn2c3c(CCCC3=O)c3cc(ccc23)C)C(=O)c2c1cccc2
InChI:   InChI=1/C23H22N2O5S/c1-14-9-10-19-18(11-14)16-6-4-7-20(27)22(16)24(19)12-15(26)13-25-23(28)17-5-2-3-8-21(17)31(25,29)30/h2-3,5,8-11,15,26H,4,6-7,12-13H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=62.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -4.80149  SlogP: 2.94069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961709  Sterimol/B1: 2.46542  Sterimol/B2: 2.49198  Sterimol/B3: 5.34095
  Sterimol/B4: 9.58454  Sterimol/L: 17.3504 
 
 Surface and Volume Properties
  Accessible surface: 668.619  Positive charged surface: 378.111  Negative charged surface: 284.88  Volume: 392.25
  Hydrophobic surface: 528.515  Hydrophilic surface: 140.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.