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CHEMDIV-ZINC04917242

 MMsINC code: MMs00966609
Type: Neutral
Formula: C18H16N4OS
SMILES:   s1cc(nc1NC1N(C(=O)c2c1cccc2)c1ncc(cc1)C)C
InChI:   InChI=1/C18H16N4OS/c1-11-7-8-15(19-9-11)22-16(21-18-20-12(2)10-24-18)13-5-3-4-6-14(13)17(22)23/h3-10,16H,1-2H3,(H,20,21)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -3.84116  SlogP: 4.02154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908085  Sterimol/B1: 2.39894  Sterimol/B2: 3.3426  Sterimol/B3: 4.03207
  Sterimol/B4: 9.68622  Sterimol/L: 14.6049 
 
 Surface and Volume Properties
  Accessible surface: 580.689  Positive charged surface: 336.402  Negative charged surface: 244.286  Volume: 313.5
  Hydrophobic surface: 501.832  Hydrophilic surface: 78.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.