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MAYBRIDGE-ZINC00121299

 MMsINC code: MMs02135347
Type: Neutral
Formula: C11H9N3S2
SMILES:   s1c(-c2[nH]ncc2)c(nc1-c1sccc1)C
InChI:   InChI=1/C11H9N3S2/c1-7-10(8-4-5-12-14-8)16-11(13-7)9-3-2-6-15-9/h2-6H,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -3.67613  SlogP: 3.57012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164722  Sterimol/B1: 2.18371  Sterimol/B2: 2.19532  Sterimol/B3: 2.91562
  Sterimol/B4: 6.41339  Sterimol/L: 14.4791 
 
 Surface and Volume Properties
  Accessible surface: 446.817  Positive charged surface: 228.344  Negative charged surface: 218.472  Volume: 219.25
  Hydrophobic surface: 385.132  Hydrophilic surface: 61.685
 
 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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Ions/Tautomers related molecules: no related molecules available.