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OTAVA-ZINC04480694

 MMsINC code: MMs02584245
Type: Neutral
Formula: C8H11N3S2
SMILES:   s1cccc1\C=N/N=C(/S)\NCC
InChI:   InChI=1/C8H11N3S2/c1-2-9-8(12)11-10-6-7-4-3-5-13-7/h3-6H,2H2,1H3,(H2,9,11,12)/b10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.329 g/mol  logS: -3.04332  SlogP: 1.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118337  Sterimol/B1: 2.37512  Sterimol/B2: 2.37542  Sterimol/B3: 3.30832
  Sterimol/B4: 6.08473  Sterimol/L: 13.667 
 
 Surface and Volume Properties
  Accessible surface: 425.488  Positive charged surface: 248.372  Negative charged surface: 177.116  Volume: 196.75
  Hydrophobic surface: 289.204  Hydrophilic surface: 136.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.