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PUBCHEM-ZINC05482080

 MMsINC code: MMs03282126
Type: Neutral
Formula: C12H17N3O2S
SMILES:   S=C(N\N=C(/CC)\c1cc(OC)c(OC)cc1)N
InChI:   InChI=1/C12H17N3O2S/c1-4-9(14-15-12(13)18)8-5-6-10(16-2)11(7-8)17-3/h5-7H,4H2,1-3H3,(H3,13,15,18)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -3.17965  SlogP: 1.6511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149771  Sterimol/B1: 2.05162  Sterimol/B2: 2.53419  Sterimol/B3: 5.6089
  Sterimol/B4: 8.51777  Sterimol/L: 12.9989 
 
 Surface and Volume Properties
  Accessible surface: 519.091  Positive charged surface: 354.396  Negative charged surface: 164.695  Volume: 256.125
  Hydrophobic surface: 321.789  Hydrophilic surface: 197.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.