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PUBCHEM-ZINC06523447

 MMsINC code: MMs03781568
Type: Neutral
Formula: C10H13N2O6PS
SMILES:   SP1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)=O
InChI:   InChI=1/C10H13N2O6PS/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(17-8)4-16-19(15,20)18-6/h3,6-8H,2,4H2,1H3,(H,15,20)(H,11,13,14)/t6-,7+,8+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.262 g/mol  logS: -1.96805  SlogP: -0.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993125  Sterimol/B1: 2.1572  Sterimol/B2: 3.65175  Sterimol/B3: 3.87632
  Sterimol/B4: 6.89984  Sterimol/L: 14.8511 
 
 Surface and Volume Properties
  Accessible surface: 486.175  Positive charged surface: 264.173  Negative charged surface: 222.003  Volume: 247.25
  Hydrophobic surface: 244.715  Hydrophilic surface: 241.46
 
 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.