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PUBCHEM-ZINC06521279

 MMsINC code: MMs03779671
Type: Neutral
Formula: C10H13N2O7PS
SMILES:   S1CC(OC12COP(OC2)(O)=O)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H13N2O7PS/c1-6-2-12(9(14)11-8(6)13)7-3-21-10(19-7)4-17-20(15,16)18-5-10/h2,7H,3-5H2,1H3,(H,15,16)(H,11,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.261 g/mol  logS: -1.62312  SlogP: -0.6952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151962  Sterimol/B1: 3.26306  Sterimol/B2: 3.77407  Sterimol/B3: 3.86136
  Sterimol/B4: 6.14542  Sterimol/L: 14.3764 
 
 Surface and Volume Properties
  Accessible surface: 489.112  Positive charged surface: 277.536  Negative charged surface: 211.576  Volume: 255.5
  Hydrophobic surface: 229.875  Hydrophilic surface: 259.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs03779672
PUBCHEM-ZINC06521279