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PUBCHEM-ZINC03095810

 MMsINC code: MMs02992910
Type: Neutral
Formula: C25H32NO6PS
SMILES:   S(=O)(=O)(NC1(P(OCCCC)(OCCCC)=O)C=CC(=O)c2c1cccc2)c1ccc(cc1)
C
InChI:   InChI=1/C25H32NO6PS/c1-4-6-18-31-33(28,32-19-7-5-2)25(17-16-24(27)22-10-8-9-11-23(22)25)26-34(29,30)21-14-12-20(3)13-15-21/h8-17,26H,4-7,18-19H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.572 g/mol  logS: -6.58945  SlogP: 4.94662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105146  Sterimol/B1: 2.46104  Sterimol/B2: 3.80464  Sterimol/B3: 5.42296
  Sterimol/B4: 10.8908  Sterimol/L: 18.5006 
 
 Surface and Volume Properties
  Accessible surface: 747.592  Positive charged surface: 484.272  Negative charged surface: 263.32  Volume: 459
  Hydrophobic surface: 578.411  Hydrophilic surface: 169.181
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.