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ENAMINE-ZINC03312340

 MMsINC code: MMs01364757
Type: Neutral
Formula: C22H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(CC(=O)N1c2c(CC1C)cccc2)c1ccccc1OC
InChI:   InChI=1/C22H22N2O4S2/c1-16-14-17-8-3-4-9-18(17)24(16)21(25)15-23(19-10-5-6-11-20(19)28-2)30(26,27)22-12-7-13-29-22/h3-13,16H,14-15H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=142.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.56 g/mol  logS: -5.53921  SlogP: 3.92977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218629  Sterimol/B1: 3.50482  Sterimol/B2: 3.71572  Sterimol/B3: 5.87814
  Sterimol/B4: 9.08451  Sterimol/L: 13.673 
 
 Surface and Volume Properties
  Accessible surface: 626.578  Positive charged surface: 358.191  Negative charged surface: 268.386  Volume: 396.125
  Hydrophobic surface: 551.15  Hydrophilic surface: 75.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.