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ENAMINE-ZINC03441460

 MMsINC code: MMs01444340
Type: Neutral
Formula: C23H23N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CNC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H23N3O4S/c24-31(29,30)21-12-6-17(7-13-21)14-15-25-22(27)16-26-23(28)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-13H,14-16H2,(H,25,27)(H,26,28)(H2,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.52 g/mol  logS: -6.18594  SlogP: 2.08967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013375  Sterimol/B1: 3.24316  Sterimol/B2: 3.61596  Sterimol/B3: 3.62439
  Sterimol/B4: 7.308  Sterimol/L: 25.1906 
 
 Surface and Volume Properties
  Accessible surface: 749.382  Positive charged surface: 393.378  Negative charged surface: 344.933  Volume: 404.25
  Hydrophobic surface: 522.517  Hydrophilic surface: 226.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01444341
ENAMINE-ZINC03441460