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PUBCHEM-ZINC03076500

 MMsINC code: MMs02990305
Type: Neutral
Formula: C24H30NO6PS
SMILES:   S(=O)(=O)(NC1(P(OC(C)(C)C)(OC(C)(C)C)=O)C=CC(=O)c2c1cccc2)c1
ccccc1
InChI:   InChI=1/C24H30NO6PS/c1-22(2,3)30-32(27,31-23(4,5)6)24(25-33(28,29)18-12-8-7-9-13-18)17-16-21(26)19-14-10-11-15-20(19)24/h7-17,25H,1-6H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.545 g/mol  logS: -5.99039  SlogP: 4.635  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218144  Sterimol/B1: 2.51793  Sterimol/B2: 3.40162  Sterimol/B3: 6.91797
  Sterimol/B4: 8.11847  Sterimol/L: 14.3849 
 
 Surface and Volume Properties
  Accessible surface: 631.484  Positive charged surface: 377.519  Negative charged surface: 253.965  Volume: 442.625
  Hydrophobic surface: 452.158  Hydrophilic surface: 179.326
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.