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NCID-ZINC01726372

MMsINC code: MMs02350068

Type: Neutral
Formula: C13H18N2S
SMILES:   S=C(Nc1ccccc1)N1C(C)(C)C1(C)C
InChI:   InChI=1/C13H18N2S/c1-12(2)13(3,4)15(12)11(16)14-10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.367 g/mol  logS: -4.23346  SlogP: 3.2562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129061  Sterimol/B1: 2.46255  Sterimol/B2: 3.38594  Sterimol/B3: 4.38388
  Sterimol/B4: 6.09819  Sterimol/L: 13.2247 
 
 Surface and Volume Properties
  Accessible surface: 471.575  Positive charged surface: 276.384  Negative charged surface: 195.191  Volume: 247.75
  Hydrophobic surface: 414.706  Hydrophilic surface: 56.869
 
 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.