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CHEMDIV-ZINC06939017

 MMsINC code: MMs01065621
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)CN1C(=O)c2c(nccc2)C1=O
InChI:   InChI=1/C21H23N3O4S/c1-14-10-15(2)12-23(11-14)29(27,28)17-7-5-16(6-8-17)13-24-20(25)18-4-3-9-22-19(18)21(24)26/h3-9,14-15H,10-13H2,1-2H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -3.66866  SlogP: 2.8108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842772  Sterimol/B1: 2.3793  Sterimol/B2: 3.469  Sterimol/B3: 5.42315
  Sterimol/B4: 6.15332  Sterimol/L: 17.8865 
 
 Surface and Volume Properties
  Accessible surface: 634.633  Positive charged surface: 404.736  Negative charged surface: 229.898  Volume: 374.25
  Hydrophobic surface: 439.375  Hydrophilic surface: 195.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.