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ENAMINE-ZINC06882054

 MMsINC code: MMs01710600
Type: Tautomer
Formula: C22H31N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)N(C(C)C)C(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H31N3O3S/c1-17(2)25(18(3)4)22(26)16-23-11-13-24(14-12-23)29(27,28)21-10-9-19-7-5-6-8-20(19)15-21/h5-10,15,17-18H,11-14,16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.59847  SlogP: 2.7915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684419  Sterimol/B1: 2.32491  Sterimol/B2: 3.18282  Sterimol/B3: 5.56267
  Sterimol/B4: 6.86755  Sterimol/L: 19.1857 
 
 Surface and Volume Properties
  Accessible surface: 680.258  Positive charged surface: 425.379  Negative charged surface: 246.307  Volume: 403.5
  Hydrophobic surface: 532.91  Hydrophilic surface: 147.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01710599
ENAMINE-ZINC06882054