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PUBCHEM-ZINC03077300

 MMsINC code: MMs02990450
Type: Neutral
Formula: C20H30NO6PS
SMILES:   S(=O)(=O)(NC1(P(OCCCC)(OCCCC)=O)C=CC(=O)c2c1cccc2)CC
InChI:   InChI=1/C20H30NO6PS/c1-4-7-15-26-28(23,27-16-8-5-2)20(21-29(24,25)6-3)14-13-19(22)17-11-9-10-12-18(17)20/h9-14,21H,4-8,15-16H2,1-3H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=72.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.501 g/mol  logS: -4.61888  SlogP: 3.599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150448  Sterimol/B1: 2.27025  Sterimol/B2: 4.77106  Sterimol/B3: 5.3493
  Sterimol/B4: 11.5119  Sterimol/L: 14.4935 
 
 Surface and Volume Properties
  Accessible surface: 716.967  Positive charged surface: 468.641  Negative charged surface: 248.326  Volume: 406.375
  Hydrophobic surface: 525.168  Hydrophilic surface: 191.799
 
 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.