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ENAMINE-ZINC02642856

 MMsINC code: MMs01269987
Type: Neutral
Formula: C17H24N2O2S
SMILES:   S(=O)(=O)(NCC(CN(C)C)(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H24N2O2S/c1-17(2,13-19(3)4)12-18-22(20,21)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,18H,12-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.457 g/mol  logS: -3.60394  SlogP: 2.7059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104936  Sterimol/B1: 3.85428  Sterimol/B2: 4.1969  Sterimol/B3: 4.37174
  Sterimol/B4: 6.35905  Sterimol/L: 14.8575 
 
 Surface and Volume Properties
  Accessible surface: 567.409  Positive charged surface: 357.38  Negative charged surface: 199.988  Volume: 315.875
  Hydrophobic surface: 468.161  Hydrophilic surface: 99.248
 
 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


MMs01269988
ENAMINE-ZINC02642856