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CHEMDIV-ZINC06938992

 MMsINC code: MMs01065614
Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1ccc(cc1)CN1C(=O)c2c(nccc2)C1=O
InChI:   InChI=1/C20H21N3O4S/c1-14-4-3-11-22(12-14)28(26,27)16-8-6-15(7-9-16)13-23-19(24)17-5-2-10-21-18(17)20(23)25/h2,5-10,14H,3-4,11-13H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=53.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.46689  SlogP: 2.5648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758939  Sterimol/B1: 2.3026  Sterimol/B2: 3.84946  Sterimol/B3: 5.13617
  Sterimol/B4: 6.37495  Sterimol/L: 17.8986 
 
 Surface and Volume Properties
  Accessible surface: 627.965  Positive charged surface: 395.481  Negative charged surface: 232.483  Volume: 358.75
  Hydrophobic surface: 443.882  Hydrophilic surface: 184.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.