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ACROSORGANICS-ZINC00281748

MMsINC code: MMs00006624

Type: Neutral
Formula: C8H6N2OS
SMILES:   SC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=3.49003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.215 g/mol  logS: -3.23587  SlogP: 1.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.26336e-07  Sterimol/B1: 2.18337  Sterimol/B2: 2.18663  Sterimol/B3: 4.31542
  Sterimol/B4: 4.39346  Sterimol/L: 11.2177 
 
 Surface and Volume Properties
  Accessible surface: 343.309  Positive charged surface: 167.217  Negative charged surface: 176.092  Volume: 154.75
  Hydrophobic surface: 194.648  Hydrophilic surface: 148.661
 
 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.