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ENAMINE-ZINC03386625

 MMsINC code: MMs01411013
Type: Neutral
Formula: C23H23N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(C(=O)Nc1ccccc1C(=O)c1ccccc1)C
InChI:   InChI=1/C23H23N3O4S/c1-16(25-15-17-11-13-19(14-12-17)31(24,29)30)23(28)26-21-10-6-5-9-20(21)22(27)18-7-3-2-4-8-18/h2-14,16,25H,15H2,1H3,(H,26,28)(H2,24,29,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.52 g/mol  logS: -5.74844  SlogP: 2.9482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097261  Sterimol/B1: 2.0832  Sterimol/B2: 5.33248  Sterimol/B3: 6.8604
  Sterimol/B4: 7.10107  Sterimol/L: 18.8048 
 
 Surface and Volume Properties
  Accessible surface: 720.326  Positive charged surface: 382.025  Negative charged surface: 338.3  Volume: 403.75
  Hydrophobic surface: 504.173  Hydrophilic surface: 216.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01411014
ENAMINE-ZINC03386625