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PUBCHEM-ZINC05593636

 MMsINC code: MMs03317406
Type: Neutral
Formula: C9H7N3OS
SMILES:   S1\C(=C\c2cccnc2)\C(=O)N=C1N
InChI:   InChI=1/C9H7N3OS/c10-9-12-8(13)7(14-9)4-6-2-1-3-11-5-6/h1-5H,(H2,10,12,13)/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.241 g/mol  logS: -2.03328  SlogP: 1.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292989  Sterimol/B1: 2.097  Sterimol/B2: 3.23591  Sterimol/B3: 3.53445
  Sterimol/B4: 3.67527  Sterimol/L: 12.8699 
 
 Surface and Volume Properties
  Accessible surface: 382.387  Positive charged surface: 226.94  Negative charged surface: 155.447  Volume: 179
  Hydrophobic surface: 189.869  Hydrophilic surface: 192.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.