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ENAMINE-ZINC03228554

 MMsINC code: MMs01317710
Type: Neutral
Formula: C19H22N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NCC1CCCCC1
InChI:   InChI=1/C19H22N2O3S/c22-18(20-12-14-6-2-1-3-7-14)13-21-16-10-4-8-15-9-5-11-17(19(15)16)25(21,23)24/h4-5,8-11,14H,1-3,6-7,12-13H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -5.70162  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512907  Sterimol/B1: 2.52445  Sterimol/B2: 3.53354  Sterimol/B3: 3.86551
  Sterimol/B4: 7.33553  Sterimol/L: 18.2236 
 
 Surface and Volume Properties
  Accessible surface: 604.211  Positive charged surface: 370.431  Negative charged surface: 222.708  Volume: 330
  Hydrophobic surface: 502.447  Hydrophilic surface: 101.764
 
 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.