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CHEMDIV-ZINC06866852

 MMsINC code: MMs01048697
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(N(Cc1occc1)C)c1cc2CC(N(c2cc1)C(=O)C1CC1)C
InChI:   InChI=1/C19H22N2O4S/c1-13-10-15-11-17(7-8-18(15)21(13)19(22)14-5-6-14)26(23,24)20(2)12-16-4-3-9-25-16/h3-4,7-9,11,13-14H,5-6,10,12H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=69.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.73395  SlogP: 3.05427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163544  Sterimol/B1: 2.35121  Sterimol/B2: 4.24572  Sterimol/B3: 5.45351
  Sterimol/B4: 6.16525  Sterimol/L: 15.2538 
 
 Surface and Volume Properties
  Accessible surface: 585.25  Positive charged surface: 350.927  Negative charged surface: 234.324  Volume: 347.25
  Hydrophobic surface: 436.389  Hydrophilic surface: 148.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.