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IFLAB-ZINC05299488

 MMsINC code: MMs02089856
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1c2ncnc(NC(=O)c3ccc(cc3C)C)c2cc1
InChI:   InChI=1/C15H13N3OS/c1-9-3-4-11(10(2)7-9)14(19)18-13-12-5-6-20-15(12)17-8-16-13/h3-8H,1-2H3,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -5.78176  SlogP: 3.56044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00805923  Sterimol/B1: 2.37557  Sterimol/B2: 2.51381  Sterimol/B3: 3.55199
  Sterimol/B4: 6.16529  Sterimol/L: 15.6637 
 
 Surface and Volume Properties
  Accessible surface: 497.545  Positive charged surface: 275.803  Negative charged surface: 216.704  Volume: 263
  Hydrophobic surface: 397.978  Hydrophilic surface: 99.567
 
 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.