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ENAMINE-ZINC03197503

 MMsINC code: MMs01303291
Type: Neutral
Formula: C20H27N2O6PS
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(P(OCC)(OCC)=O)c1ccccc1
InChI:   InChI=1/C20H27N2O6PS/c1-5-27-29(24,28-6-2)20(16-11-8-7-9-12-16)21-19(23)17-13-10-14-18(15-17)30(25,26)22(3)4/h7-15,20H,5-6H2,1-4H3,(H,21,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.484 g/mol  logS: -3.76846  SlogP: 2.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140731  Sterimol/B1: 2.3928  Sterimol/B2: 3.76912  Sterimol/B3: 6.25058
  Sterimol/B4: 9.37761  Sterimol/L: 18.6684 
 
 Surface and Volume Properties
  Accessible surface: 746.817  Positive charged surface: 469.558  Negative charged surface: 277.259  Volume: 411.5
  Hydrophobic surface: 588.147  Hydrophilic surface: 158.67
 
 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.