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ASINEX-ZINC00617826

 MMsINC code: MMs00141455
Type: Tautomer
Formula: C10H7N3S
SMILES:   s1cncc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-11-6-14-9/h1-6H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.253 g/mol  logS: -3.32867  SlogP: 2.6864  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77159e-07  Sterimol/B1: 2.17824  Sterimol/B2: 2.19176  Sterimol/B3: 3.29385
  Sterimol/B4: 4.61827  Sterimol/L: 13.3318 
 
 Surface and Volume Properties
  Accessible surface: 388.84  Positive charged surface: 229.459  Negative charged surface: 159.381  Volume: 181.25
  Hydrophobic surface: 302.933  Hydrophilic surface: 85.907
 
 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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Parent related molecule:


MMs00141454
ASINEX-ZINC00617826