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ENAMINE-ZINC05704206

 MMsINC code: MMs01636415
Type: Neutral
Formula: C19H23N3O4S2
SMILES:   S(C(C(=O)Nc1ccccc1OC)C)c1ncc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C19H23N3O4S2/c1-14(19(23)21-16-7-3-4-8-17(16)26-2)27-18-10-9-15(13-20-18)28(24,25)22-11-5-6-12-22/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.542 g/mol  logS: -4.29936  SlogP: 2.994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046766  Sterimol/B1: 2.50486  Sterimol/B2: 2.53872  Sterimol/B3: 5.3174
  Sterimol/B4: 7.73905  Sterimol/L: 19.4029 
 
 Surface and Volume Properties
  Accessible surface: 686.708  Positive charged surface: 447.147  Negative charged surface: 239.561  Volume: 377.625
  Hydrophobic surface: 533.864  Hydrophilic surface: 152.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.