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KEYORGANICS-ZINC01387183

 MMsINC code: MMs02097036
Type: Neutral
Formula: C9H10N2O4S
SMILES:   s1cc(nc1N)C1C(OC(OC1=O)(C)C)=O
InChI:   InChI=1/C9H10N2O4S/c1-9(2)14-6(12)5(7(13)15-9)4-3-16-8(10)11-4/h3,5H,1-2H3,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -2.3152  SlogP: 0.645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100377  Sterimol/B1: 2.40087  Sterimol/B2: 3.28328  Sterimol/B3: 4.51636
  Sterimol/B4: 5.2683  Sterimol/L: 12.3256 
 
 Surface and Volume Properties
  Accessible surface: 410.812  Positive charged surface: 202.468  Negative charged surface: 208.344  Volume: 197.125
  Hydrophobic surface: 183.341  Hydrophilic surface: 227.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.