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ENAMINE-ZINC05984878

 MMsINC code: MMs01649613
Type: Neutral
Formula: C20H26N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCCC1CC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H26N2O3S/c1-3-18-10-6-7-13-22(18)20(23)15-21(2)26(24,25)19-12-11-16-8-4-5-9-17(16)14-19/h4-5,8-9,11-12,14,18H,3,6-7,10,13,15H2,1-2H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.52603  SlogP: 3.2514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192499  Sterimol/B1: 2.27847  Sterimol/B2: 2.67134  Sterimol/B3: 6.07831
  Sterimol/B4: 9.24945  Sterimol/L: 13.341 
 
 Surface and Volume Properties
  Accessible surface: 570.623  Positive charged surface: 384.2  Negative charged surface: 180.993  Volume: 359.125
  Hydrophobic surface: 484.372  Hydrophilic surface: 86.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.