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MAYBRIDGE-ZINC00067884

 MMsINC code: MMs02126997
Type: Neutral
Formula: C15H20N2S
SMILES:   S1\C(\NC(C)(C)C1=C)=N/c1cc(C)c(cc1C)C
InChI:   InChI=1/C15H20N2S/c1-9-7-11(3)13(8-10(9)2)16-14-17-15(5,6)12(4)18-14/h7-8H,4H2,1-3,5-6H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.405 g/mol  logS: -4.60722  SlogP: 4.22806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771179  Sterimol/B1: 3.19631  Sterimol/B2: 3.81337  Sterimol/B3: 3.96364
  Sterimol/B4: 5.81763  Sterimol/L: 13.8679 
 
 Surface and Volume Properties
  Accessible surface: 509.855  Positive charged surface: 315.853  Negative charged surface: 194.003  Volume: 272.25
  Hydrophobic surface: 391.467  Hydrophilic surface: 118.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.