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NCID-ZINC05519182

 MMsINC code: MMs02469932
Type: Neutral
Formula: C9H11N2O7PS
SMILES:   s1cc(nc1C1OC2C(OP(OC2)(O)=O)C1O)C(=O)N
InChI:   InChI=1/C9H11N2O7PS/c10-8(13)3-2-20-9(11-3)7-5(12)6-4(17-7)1-16-19(14,15)18-6/h2,4-7,12H,1H2,(H2,10,13)(H,14,15)/t4-,5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.234 g/mol  logS: -0.63293  SlogP: -1.4161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066998  Sterimol/B1: 2.30195  Sterimol/B2: 2.79757  Sterimol/B3: 4.3499
  Sterimol/B4: 5.8602  Sterimol/L: 15.5104 
 
 Surface and Volume Properties
  Accessible surface: 479.333  Positive charged surface: 268.259  Negative charged surface: 211.074  Volume: 234.625
  Hydrophobic surface: 185.434  Hydrophilic surface: 293.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02469933
NCID-ZINC05519182