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PUBCHEM-ZINC06091414

 MMsINC code: MMs03537419
Type: Ionized
Formula: C9H9N2O4S-
SMILES:   s1cc(nc1C1OC(CO)C(O)C1[O-])C#N
InChI:   InChI=1/C9H9N2O4S/c10-1-4-3-16-9(11-4)8-7(14)6(13)5(2-12)15-8/h3,5-8,12-13H,2H2/q-1/t5-,6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -0.31912  SlogP: -0.297516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12584  Sterimol/B1: 2.33214  Sterimol/B2: 3.34231  Sterimol/B3: 4.32728
  Sterimol/B4: 5.67002  Sterimol/L: 13.196 
 
 Surface and Volume Properties
  Accessible surface: 413.417  Positive charged surface: 211.772  Negative charged surface: 201.645  Volume: 196.25
  Hydrophobic surface: 184.718  Hydrophilic surface: 228.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03537418
PUBCHEM-ZINC06091414