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OTAVA-ZINC01773091

 MMsINC code: MMs02561813
Type: Neutral
Formula: C12H17N3S
SMILES:   S(\C(=N/N=C/c1ccccc1)\N)CCCC
InChI:   InChI=1/C12H17N3S/c1-2-3-9-16-12(13)15-14-10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H2,13,15)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.355 g/mol  logS: -4.06305  SlogP: 2.8685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104559  Sterimol/B1: 2.37471  Sterimol/B2: 2.37649  Sterimol/B3: 3.15732
  Sterimol/B4: 6.6164  Sterimol/L: 16.8207 
 
 Surface and Volume Properties
  Accessible surface: 513.743  Positive charged surface: 335.852  Negative charged surface: 177.891  Volume: 242.75
  Hydrophobic surface: 358.591  Hydrophilic surface: 155.152
 
 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.