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ENAMINE-ZINC02644024

 MMsINC code: MMs01270808
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S=C(N(Cc1c(noc1C)C)c1ccccc1)NCCOC
InChI:   InChI=1/C16H21N3O2S/c1-12-15(13(2)21-18-12)11-19(14-7-5-4-6-8-14)16(22)17-9-10-20-3/h4-8H,9-11H2,1-3H3,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -3.95945  SlogP: 3.08534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121594  Sterimol/B1: 3.15408  Sterimol/B2: 4.34466  Sterimol/B3: 4.43565
  Sterimol/B4: 7.20328  Sterimol/L: 14.076 
 
 Surface and Volume Properties
  Accessible surface: 548.182  Positive charged surface: 366.048  Negative charged surface: 182.133  Volume: 309.125
  Hydrophobic surface: 465.998  Hydrophilic surface: 82.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.