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OTAVA-ZINC05548937

 MMsINC code: MMs02599672
Type: Neutral
Formula: C8H9N3OS
SMILES:   S\C(=N/N=C\c1cc(O)ccc1)\N
InChI:   InChI=1/C8H9N3OS/c9-8(13)11-10-5-6-2-1-3-7(12)4-6/h1-5,12H,(H3,9,11,13)/b10-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.246 g/mol  logS: -2.65348  SlogP: 0.9706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00801279  Sterimol/B1: 2.097  Sterimol/B2: 2.48369  Sterimol/B3: 4.16294
  Sterimol/B4: 4.81144  Sterimol/L: 12.4575 
 
 Surface and Volume Properties
  Accessible surface: 389.058  Positive charged surface: 229.617  Negative charged surface: 159.441  Volume: 176
  Hydrophobic surface: 180.654  Hydrophilic surface: 208.404
 
 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.