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NCID-ZINC05519181

 MMsINC code: MMs02469931
Type: Ionized
Formula: C9H10N2O7PS-
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)/p-1/t4-,5+,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=21.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.226 g/mol  logS: -0.70445  SlogP: -2.0481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921311  Sterimol/B1: 2.29191  Sterimol/B2: 2.41525  Sterimol/B3: 4.70999
  Sterimol/B4: 5.51933  Sterimol/L: 15.2672 
 
 Surface and Volume Properties
  Accessible surface: 476.739  Positive charged surface: 243.015  Negative charged surface: 233.724  Volume: 234.125
  Hydrophobic surface: 184.277  Hydrophilic surface: 292.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs02469930
NCID-ZINC05519181