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CHEMDIV-ZINC06867237

MMsINC code: MMs01048864

Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(CC(=O)NC(C)C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C19H25N3O2S/c1-14(2)20-18(23)13-25-17-11-22(16-8-4-3-7-15(16)17)12-19(24)21-9-5-6-10-21/h3-4,7-8,11,14H,5-6,9-10,12-13H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.5207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.03614  SlogP: 3.1468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406678  Sterimol/B1: 2.3249  Sterimol/B2: 4.41672  Sterimol/B3: 4.95917
  Sterimol/B4: 8.12713  Sterimol/L: 18.085 
 
 Surface and Volume Properties
  Accessible surface: 666.336  Positive charged surface: 448.192  Negative charged surface: 212.168  Volume: 357.375
  Hydrophobic surface: 515.316  Hydrophilic surface: 151.02
 
 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.