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IFLAB-ZINC04569633

MMsINC code: MMs02059891

Type: Neutral
Formula: C19H23N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)NCc1ccccc1C
InChI:   InChI=1/C19H23N3O4S2/c1-14-6-2-3-7-15(14)12-20-18(23)19(24)21-13-16-8-4-10-22(16)28(25,26)17-9-5-11-27-17/h2-3,5-7,9,11,16H,4,8,10,12-13H2,1H3,(H,20,23)(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.542 g/mol  logS: -4.40279  SlogP: 1.90862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682497  Sterimol/B1: 2.31243  Sterimol/B2: 5.24575  Sterimol/B3: 6.13052
  Sterimol/B4: 6.41167  Sterimol/L: 17.7479 
 
 Surface and Volume Properties
  Accessible surface: 674.013  Positive charged surface: 382.034  Negative charged surface: 291.979  Volume: 376
  Hydrophobic surface: 525.585  Hydrophilic surface: 148.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.