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ENAMINE-ZINC06581755

 MMsINC code: MMs01677011
Type: Neutral
Formula: C20H27N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(=O)NC2CCCCCC2)c2c1cccc2
InChI:   InChI=1/C20H27N3O3S/c24-20(21-16-7-3-1-2-4-8-16)15-11-13-23(14-12-15)19-17-9-5-6-10-18(17)27(25,26)22-19/h5-6,9-10,15-16H,1-4,7-8,11-14H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=72.6489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -4.38903  SlogP: 2.6865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616861  Sterimol/B1: 2.76156  Sterimol/B2: 3.24004  Sterimol/B3: 4.40687
  Sterimol/B4: 7.76928  Sterimol/L: 17.8956 
 
 Surface and Volume Properties
  Accessible surface: 626.373  Positive charged surface: 407.948  Negative charged surface: 218.426  Volume: 361.5
  Hydrophobic surface: 477.157  Hydrophilic surface: 149.216
 
 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.