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ENAMINE-ZINC06581051

 MMsINC code: MMs01676833
Type: Neutral
Formula: C20H27N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(=O)NCC2CCCCC2)c2c1cccc2
InChI:   InChI=1/C20H27N3O3S/c24-20(21-14-15-6-2-1-3-7-15)16-10-12-23(13-11-16)19-17-8-4-5-9-18(17)27(25,26)22-19/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -4.57704  SlogP: 2.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468672  Sterimol/B1: 2.4705  Sterimol/B2: 3.52432  Sterimol/B3: 4.38582
  Sterimol/B4: 7.65656  Sterimol/L: 18.6989 
 
 Surface and Volume Properties
  Accessible surface: 652.355  Positive charged surface: 427.272  Negative charged surface: 225.083  Volume: 364.25
  Hydrophobic surface: 510.317  Hydrophilic surface: 142.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.