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ENAMINE-ZINC06789901

 MMsINC code: MMs01699136
Type: Neutral
Formula: C19H24N2O4S2
SMILES:   s1cccc1CN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC1OCCC1
InChI:   InChI=1/C19H24N2O4S2/c1-20(2)27(23,24)18-9-7-15(8-10-18)19(22)21(13-16-5-3-11-25-16)14-17-6-4-12-26-17/h4,6-10,12,16H,3,5,11,13-14H2,1-2H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.543 g/mol  logS: -3.60817  SlogP: 3.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147742  Sterimol/B1: 3.09195  Sterimol/B2: 5.2514  Sterimol/B3: 5.67643
  Sterimol/B4: 7.81479  Sterimol/L: 14.0622 
 
 Surface and Volume Properties
  Accessible surface: 647.352  Positive charged surface: 412.89  Negative charged surface: 234.462  Volume: 369.625
  Hydrophobic surface: 555.335  Hydrophilic surface: 92.017
 
 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.