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CHEMBRIDGE-ZINC02207421

 MMsINC code: MMs00704407
Type: Neutral
Formula: C9H9N3OS2
SMILES:   s1ccnc1\N=C/1\SCC(=O)N\1CC=C
InChI:   InChI=1/C9H9N3OS2/c1-2-4-12-7(13)6-15-9(12)11-8-10-3-5-14-8/h2-3,5H,1,4,6H2/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.323 g/mol  logS: -3.12734  SlogP: 1.892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125276  Sterimol/B1: 2.097  Sterimol/B2: 2.69368  Sterimol/B3: 3.68284
  Sterimol/B4: 6.60468  Sterimol/L: 11.5077 
 
 Surface and Volume Properties
  Accessible surface: 395.296  Positive charged surface: 199.471  Negative charged surface: 195.826  Volume: 201.5
  Hydrophobic surface: 232.737  Hydrophilic surface: 162.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.