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PUBCHEM-ZINC05459113

 MMsINC code: MMs03275974
Type: Neutral
Formula: C11H15N3OS
SMILES:   S\C(=N/N=C(/Cc1ccc(O)cc1)\CC)\N
InChI:   InChI=1/C11H15N3OS/c1-2-9(13-14-11(12)16)7-8-3-5-10(15)6-4-8/h3-6,15H,2,7H2,1H3,(H3,12,14,16)/b13-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.327 g/mol  logS: -3.22288  SlogP: 1.94517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840409  Sterimol/B1: 2.36216  Sterimol/B2: 3.34439  Sterimol/B3: 3.58264
  Sterimol/B4: 8.02609  Sterimol/L: 13.6071 
 
 Surface and Volume Properties
  Accessible surface: 476.551  Positive charged surface: 293.697  Negative charged surface: 182.854  Volume: 230.875
  Hydrophobic surface: 267.066  Hydrophilic surface: 209.485
 
 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.