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PUBCHEM-ZINC00655236

 MMsINC code: MMs02721374
Type: Neutral
Formula: C19H18N4OS2
SMILES:   s1c(C)c(nc1NC(=S)NC(=O)c1cccnc1)-c1cc(ccc1C)C
InChI:   InChI=1/C19H18N4OS2/c1-11-6-7-12(2)15(9-11)16-13(3)26-19(21-16)23-18(25)22-17(24)14-5-4-8-20-10-14/h4-10H,1-3H3,(H2,21,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -6.688  SlogP: 4.25716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528617  Sterimol/B1: 2.37676  Sterimol/B2: 3.2991  Sterimol/B3: 6.36203
  Sterimol/B4: 6.72306  Sterimol/L: 19.2249 
 
 Surface and Volume Properties
  Accessible surface: 630.639  Positive charged surface: 373.48  Negative charged surface: 257.159  Volume: 348.75
  Hydrophobic surface: 501.572  Hydrophilic surface: 129.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.