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PUBCHEM-ZINC02170114

 MMsINC code: MMs02879781
Type: Neutral
Formula: C10H14N2O2S
SMILES:   S(CC(=O)NN)CCOc1ccccc1
InChI:   InChI=1/C10H14N2O2S/c11-12-10(13)8-15-7-6-14-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -2.68563  SlogP: 0.7885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928673  Sterimol/B1: 2.36946  Sterimol/B2: 2.4256  Sterimol/B3: 3.42454
  Sterimol/B4: 4.40924  Sterimol/L: 17.3005 
 
 Surface and Volume Properties
  Accessible surface: 471.629  Positive charged surface: 297.484  Negative charged surface: 174.145  Volume: 214.75
  Hydrophobic surface: 298.737  Hydrophilic surface: 172.892
 
 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.