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NCID-ZINC01608321

 MMsINC code: MMs02259821
Type: Neutral
Formula: C12H17N2O7PS
SMILES:   S1CC(NC1c1c([O-])c([nH+]cc1COP(O)(O)=O)C)C(OC)=O
InChI:   InChI=1/C12H17N2O7PS/c1-6-10(15)9(7(3-13-6)4-21-22(17,18)19)11-14-8(5-23-11)12(16)20-2/h3,8,11,14-15H,4-5H2,1-2H3,(H2,17,18,19)/t8-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=8.84679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.315 g/mol  logS: -1.04296  SlogP: -0.26948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748074  Sterimol/B1: 2.15412  Sterimol/B2: 3.20067  Sterimol/B3: 4.64375
  Sterimol/B4: 9.55285  Sterimol/L: 16.789 
 
 Surface and Volume Properties
  Accessible surface: 581.914  Positive charged surface: 382.539  Negative charged surface: 199.375  Volume: 296.25
  Hydrophobic surface: 277.985  Hydrophilic surface: 303.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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


MMs02259822
NCID-ZINC01608321