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CHEMDIV-ZINC04757825

 MMsINC code: MMs00947498
Type: Neutral
Formula: C20H33N3O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCCN(CCCC)CC)cccc2)C
InChI:   InChI=1/C20H33N3O3S/c1-4-6-13-22(5-2)14-9-12-21-20(24)19-15-17-10-7-8-11-18(17)16-23(19)27(3,25)26/h7-8,10-11,19H,4-6,9,12-16H2,1-3H3,(H,21,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.568 g/mol  logS: -3.06999  SlogP: 2.26757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875  Sterimol/B1: 2.40053  Sterimol/B2: 4.24831  Sterimol/B3: 5.77629
  Sterimol/B4: 8.16173  Sterimol/L: 19.9287 
 
 Surface and Volume Properties
  Accessible surface: 710.939  Positive charged surface: 499.248  Negative charged surface: 211.692  Volume: 390
  Hydrophobic surface: 582.484  Hydrophilic surface: 128.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00947499
CHEMDIV-ZINC04757825