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ANALYTICONDISCOVERY-ZINC05396277

 MMsINC code: MMs00035733
Type: Neutral
Formula: C23H21N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C23H21N3O5S2/c1-31-17-7-4-15(5-8-17)16-6-9-19-18(13-16)23(28)26-11-10-25(14-20(26)22(27)24-19)33(29,30)21-3-2-12-32-21/h2-9,12-13,20H,10-11,14H2,1H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.569 g/mol  logS: -6.07446  SlogP: 2.8911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418492  Sterimol/B1: 3.22688  Sterimol/B2: 4.14453  Sterimol/B3: 4.46199
  Sterimol/B4: 6.70598  Sterimol/L: 20.6603 
 
 Surface and Volume Properties
  Accessible surface: 693.142  Positive charged surface: 384.429  Negative charged surface: 297.643  Volume: 413.25
  Hydrophobic surface: 550.265  Hydrophilic surface: 142.877
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.