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CHEMBRIDGE-ZINC04825617

MMsINC code: MMs00793946

Type: Neutral
Formula: C15H21N3OS
SMILES:   S=C(N1CCN(CC1)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C15H21N3OS/c1-12(13-6-4-3-5-7-13)16-14(19)15(20)18-10-8-17(2)9-11-18/h3-7,12H,8-11H2,1-2H3,(H,16,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.6415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -3.44343  SlogP: 1.5341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671779  Sterimol/B1: 2.06336  Sterimol/B2: 3.69913  Sterimol/B3: 3.77568
  Sterimol/B4: 6.03165  Sterimol/L: 16.9131 
 
 Surface and Volume Properties
  Accessible surface: 552.581  Positive charged surface: 372.84  Negative charged surface: 179.742  Volume: 292.5
  Hydrophobic surface: 448.816  Hydrophilic surface: 103.765
 
 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


MMs00793947
CHEMBRIDGE-ZINC04825617