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PUBCHEM-ZINC05431417

 MMsINC code: MMs03268022
Type: Neutral
Formula: C24H21NO3S
SMILES:   S(CC(NC(=O)C)C(O)=O)C1(c2c(-c3c1cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C24H21NO3S/c1-16(26)25-22(23(27)28)15-29-24(17-9-3-2-4-10-17)20-13-7-5-11-18(20)19-12-6-8-14-21(19)24/h2-14,22H,15H2,1H3,(H,25,26)(H,27,28)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=112.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -6.84277  SlogP: 4.5929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352801  Sterimol/B1: 4.15044  Sterimol/B2: 4.70116  Sterimol/B3: 6.52892
  Sterimol/B4: 8.06762  Sterimol/L: 14.242 
 
 Surface and Volume Properties
  Accessible surface: 654.656  Positive charged surface: 360.037  Negative charged surface: 292.722  Volume: 382.875
  Hydrophobic surface: 515.83  Hydrophilic surface: 138.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03268023
PUBCHEM-ZINC05431417