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NCID-ZINC05706572

 MMsINC code: MMs02487282
Type: Neutral
Formula: C11H15N2O6PS
SMILES:   S=P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)OC
InChI:   InChI=1/C11H15N2O6PS/c1-6-4-13(11(15)12-10(6)14)9-3-7-8(18-9)5-17-20(21,16-2)19-7/h4,7-9H,3,5H2,1-2H3,(H,12,14,15)/t7-,8+,9-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.289 g/mol  logS: -2.37551  SlogP: 0.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648053  Sterimol/B1: 3.22048  Sterimol/B2: 3.83819  Sterimol/B3: 4.4753
  Sterimol/B4: 4.52918  Sterimol/L: 15.9654 
 
 Surface and Volume Properties
  Accessible surface: 513.121  Positive charged surface: 321.593  Negative charged surface: 191.527  Volume: 266.125
  Hydrophobic surface: 310.86  Hydrophilic surface: 202.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.