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ENAMINE-ZINC03611050

 MMsINC code: MMs01524006
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NCCCN(C)C
InChI:   InChI=1/C20H27N3O4S/c1-22(2)14-6-13-21-20(24)16-7-5-8-19(15-16)28(25,26)23(3)17-9-11-18(27-4)12-10-17/h5,7-12,15H,6,13-14H2,1-4H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.41847  SlogP: 2.2018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386013  Sterimol/B1: 2.8944  Sterimol/B2: 3.58403  Sterimol/B3: 4.70585
  Sterimol/B4: 6.42836  Sterimol/L: 22.6011 
 
 Surface and Volume Properties
  Accessible surface: 704.478  Positive charged surface: 518.219  Negative charged surface: 186.259  Volume: 387.75
  Hydrophobic surface: 597.544  Hydrophilic surface: 106.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01524007
ENAMINE-ZINC03611050