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NCID-ZINC01608321

 MMsINC code: MMs02259822
Type: Ionized
Formula: C12H15N2O7PS-2
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)/p-2/t8-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=24.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.299 g/mol  logS: -1.186  SlogP: -1.53348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809105  Sterimol/B1: 2.00541  Sterimol/B2: 3.4314  Sterimol/B3: 4.74726
  Sterimol/B4: 9.74784  Sterimol/L: 16.2384 
 
 Surface and Volume Properties
  Accessible surface: 556.624  Positive charged surface: 312.491  Negative charged surface: 244.134  Volume: 287.75
  Hydrophobic surface: 271.828  Hydrophilic surface: 284.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs02259821
NCID-ZINC01608321