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NCID-ZINC05430821

 MMsINC code: MMs02460837
Type: Ionized
Formula: C9H11N2O5S-
SMILES:   s1cc(nc1C1OC(CO)C(O)C1[O-])C(=O)N
InChI:   InChI=1/C9H11N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-13H,1H2,(H2,10,15)/q-1/t4-,5+,6+,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.262 g/mol  logS: -0.22031  SlogP: -1.0703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961623  Sterimol/B1: 2.3163  Sterimol/B2: 2.48031  Sterimol/B3: 4.08803
  Sterimol/B4: 6.23028  Sterimol/L: 13.4138 
 
 Surface and Volume Properties
  Accessible surface: 437.97  Positive charged surface: 251.091  Negative charged surface: 186.879  Volume: 208
  Hydrophobic surface: 203.185  Hydrophilic surface: 234.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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:


MMs02460836
NCID-ZINC05430821