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OTAVA-ZINC05461256

MMsINC code: MMs02597381

Type: Neutral
Formula: C12H17N3O2S
SMILES:   S\C(=N/N=C\c1cc(OC)c(OC(C)C)cc1)\N
InChI:   InChI=1/C12H17N3O2S/c1-8(2)17-10-5-4-9(6-11(10)16-3)7-14-15-12(13)18/h4-8H,1-3H3,(H3,13,15,18)/b14-7-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -3.77061  SlogP: 2.0608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488859  Sterimol/B1: 2.02249  Sterimol/B2: 2.57174  Sterimol/B3: 4.63862
  Sterimol/B4: 8.06774  Sterimol/L: 14.628 
 
 Surface and Volume Properties
  Accessible surface: 512.503  Positive charged surface: 353.077  Negative charged surface: 159.426  Volume: 254.5
  Hydrophobic surface: 299.09  Hydrophilic surface: 213.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.