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PUBCHEM-ZINC00409588

 MMsINC code: MMs02678062
Type: Neutral
Formula: C8H12N2O3S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(N)cc1)C
InChI:   InChI=1/C8H12N2O3S/c1-13-8-5-6(3-4-7(8)9)10-14(2,11)12/h3-5,10H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.261 g/mol  logS: -0.99412  SlogP: 0.6489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129584  Sterimol/B1: 2.21945  Sterimol/B2: 3.1328  Sterimol/B3: 3.65261
  Sterimol/B4: 7.20332  Sterimol/L: 11.3868 
 
 Surface and Volume Properties
  Accessible surface: 398.191  Positive charged surface: 263.64  Negative charged surface: 134.551  Volume: 185.625
  Hydrophobic surface: 241.456  Hydrophilic surface: 156.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.