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ENAMINE-ZINC03390838

 MMsINC code: MMs01413383
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OC(C(=O)N(C)c1ccccc1)C)=O
InChI:   InChI=1/C21H24N2O5S/c1-16(20(24)22(2)18-10-4-3-5-11-18)28-21(25)17-9-8-12-19(15-17)29(26,27)23-13-6-7-14-23/h3-5,8-12,15-16H,6-7,13-14H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=95.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.4502  SlogP: 2.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423672  Sterimol/B1: 2.30086  Sterimol/B2: 2.79839  Sterimol/B3: 5.32503
  Sterimol/B4: 6.95328  Sterimol/L: 20.1201 
 
 Surface and Volume Properties
  Accessible surface: 699.207  Positive charged surface: 425.998  Negative charged surface: 273.209  Volume: 385.625
  Hydrophobic surface: 564.257  Hydrophilic surface: 134.95
 
 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.