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ENAMINE-ZINC03260728

 MMsINC code: MMs01336601
Type: Neutral
Formula: C19H27N3O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)CCn1c(ccc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H27N3O2S/c1-16-4-8-19(9-5-16)25(23,24)21-13-10-20(11-14-21)12-15-22-17(2)6-7-18(22)3/h4-9H,10-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -2.57744  SlogP: 2.68626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670126  Sterimol/B1: 2.56227  Sterimol/B2: 3.82855  Sterimol/B3: 5.41945
  Sterimol/B4: 5.93737  Sterimol/L: 19.2401 
 
 Surface and Volume Properties
  Accessible surface: 636.584  Positive charged surface: 405.513  Negative charged surface: 231.071  Volume: 359.625
  Hydrophobic surface: 570.926  Hydrophilic surface: 65.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01336602
ENAMINE-ZINC03260728