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PUBCHEM-ZINC06855495

 MMsINC code: MMs03875325
Type: Neutral
Formula: C17H19N3OS
SMILES:   s1c(ccc1C(=O)NC(C)(C)C)-c1nc2c(n1C)cccc2
InChI:   InChI=1/C17H19N3OS/c1-17(2,3)19-16(21)14-10-9-13(22-14)15-18-11-7-5-6-8-12(11)20(15)4/h5-10H,1-4H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -5.28748  SlogP: 4.1893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269554  Sterimol/B1: 2.29952  Sterimol/B2: 4.25207  Sterimol/B3: 4.69824
  Sterimol/B4: 4.90848  Sterimol/L: 17.552 
 
 Surface and Volume Properties
  Accessible surface: 563.784  Positive charged surface: 341.398  Negative charged surface: 222.385  Volume: 305
  Hydrophobic surface: 462.036  Hydrophilic surface: 101.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.