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IFLAB-ZINC00427363

 MMsINC code: MMs01978658
Type: Neutral
Formula: C15H14N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nccn1-c1cc(ccc1)C
InChI:   InChI=1/C15H14N4OS2/c1-11-3-2-4-12(9-11)19-7-5-17-15(19)22-10-13(20)18-14-16-6-8-21-14/h2-9H,10H2,1H3,(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.436 g/mol  logS: -5.27183  SlogP: 3.36802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372067  Sterimol/B1: 2.39221  Sterimol/B2: 3.10809  Sterimol/B3: 4.89881
  Sterimol/B4: 7.5555  Sterimol/L: 18.1239 
 
 Surface and Volume Properties
  Accessible surface: 576.348  Positive charged surface: 351.027  Negative charged surface: 225.322  Volume: 296.75
  Hydrophobic surface: 442.728  Hydrophilic surface: 133.62
 
 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.