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PUBCHEM-ZINC03095809

 MMsINC code: MMs02992909
Type: Neutral
Formula: C23H28NO6PS
SMILES:   S(=O)(=O)(NC1(P(OC(C)C)(OC(C)C)=O)C=CC(=O)c2c1cccc2)c1ccc(cc
1)C
InChI:   InChI=1/C23H28NO6PS/c1-16(2)29-31(26,30-17(3)4)23(15-14-22(25)20-8-6-7-9-21(20)23)24-32(27,28)19-12-10-18(5)11-13-19/h6-17,24H,1-5H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.518 g/mol  logS: -5.80989  SlogP: 4.16322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1732  Sterimol/B1: 4.13896  Sterimol/B2: 4.28588  Sterimol/B3: 5.84777
  Sterimol/B4: 6.85066  Sterimol/L: 16.3225 
 
 Surface and Volume Properties
  Accessible surface: 648.16  Positive charged surface: 386.469  Negative charged surface: 261.691  Volume: 425
  Hydrophobic surface: 457.726  Hydrophilic surface: 190.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.