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CHEMBRIDGE-ZINC00472948

MMsINC code: MMs00627776

Type: Neutral
Formula: C12H18N2S
SMILES:   S=C(Nc1ccccc1C)NC(C)(C)C
InChI:   InChI=1/C12H18N2S/c1-9-7-5-6-8-10(9)13-11(15)14-12(2,3)4/h5-8H,1-4H3,(H2,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.356 g/mol  logS: -3.78693  SlogP: 3.07992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768029  Sterimol/B1: 1.969  Sterimol/B2: 3.13706  Sterimol/B3: 3.45987
  Sterimol/B4: 6.82075  Sterimol/L: 13.2364 
 
 Surface and Volume Properties
  Accessible surface: 447.852  Positive charged surface: 276.048  Negative charged surface: 171.804  Volume: 228.375
  Hydrophobic surface: 334.33  Hydrophilic surface: 113.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.