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TIMTEC-ZINC00051752

 MMsINC code: MMs03945323
Type: Neutral
Formula: C16H13N4OS2+
SMILES:   s1c2c(nc1NC(=O)CSc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C16H12N4OS2/c21-14(20-16-19-12-7-3-4-8-13(12)23-16)9-22-15-17-10-5-1-2-6-11(10)18-15/h1-8H,9H2,(H,17,18)(H,19,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.439 g/mol  logS: -6.68661  SlogP: 3.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00748992  Sterimol/B1: 2.22653  Sterimol/B2: 3.01914  Sterimol/B3: 3.86352
  Sterimol/B4: 3.92156  Sterimol/L: 20.3598 
 
 Surface and Volume Properties
  Accessible surface: 584.197  Positive charged surface: 325.822  Negative charged surface: 258.375  Volume: 299
  Hydrophobic surface: 392.598  Hydrophilic surface: 191.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.