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ENAMINE-ZINC03888920

 MMsINC code: MMs01529962
Type: Neutral
Formula: C10H14N2S
SMILES:   S=C(Nc1c(cccc1C)CC)N
InChI:   InChI=1/C10H14N2S/c1-3-8-6-4-5-7(2)9(8)12-10(11)13/h4-6H,3H2,1-2H3,(H3,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.302 g/mol  logS: -3.40541  SlogP: 2.21289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162615  Sterimol/B1: 2.25936  Sterimol/B2: 3.5096  Sterimol/B3: 3.71352
  Sterimol/B4: 7.31719  Sterimol/L: 10.4653 
 
 Surface and Volume Properties
  Accessible surface: 386.998  Positive charged surface: 233.783  Negative charged surface: 153.215  Volume: 196.25
  Hydrophobic surface: 246.536  Hydrophilic surface: 140.462
 
 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.