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NCID-ZINC05430822

 MMsINC code: MMs02460839
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)=52.8058 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: 0.110501  Sterimol/B1: 2.35692  Sterimol/B2: 3.09794  Sterimol/B3: 4.13982
  Sterimol/B4: 6.6905  Sterimol/L: 13.08 
 
 Surface and Volume Properties
  Accessible surface: 428.7  Positive charged surface: 241.514  Negative charged surface: 187.186  Volume: 209.75
  Hydrophobic surface: 197.445  Hydrophilic surface: 231.255
 
 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:


MMs02460838
NCID-ZINC05430822