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PUBCHEM-ZINC02510680

 MMsINC code: MMs02890986
Type: Neutral
Formula: C8H12N2O3S
SMILES:   S(=O)(=O)(CCO)c1ccc(NN)cc1
InChI:   InChI=1/C8H12N2O3S/c9-10-7-1-3-8(4-2-7)14(12,13)6-5-11/h1-4,10-11H,5-6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.261 g/mol  logS: -1.02384  SlogP: -0.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624447  Sterimol/B1: 2.44491  Sterimol/B2: 3.27127  Sterimol/B3: 3.59625
  Sterimol/B4: 4.90618  Sterimol/L: 14.0666 
 
 Surface and Volume Properties
  Accessible surface: 407.968  Positive charged surface: 247.682  Negative charged surface: 160.286  Volume: 187.5
  Hydrophobic surface: 205.324  Hydrophilic surface: 202.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.