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ANALYTICONDISCOVERY-ZINC03839486

 MMsINC code: MMs00026613
Type: Neutral
Formula: C23H21N3O5S2
SMILES:   s1cccc1S(=O)(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C23H21N3O5S2/c1-31-16-7-4-14(5-8-16)15-6-9-18-17(13-15)23(28)26-11-10-19(21(26)22(27)24-18)25-33(29,30)20-3-2-12-32-20/h2-9,12-13,19,21,25H,10-11H2,1H3,(H,24,27)/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.569 g/mol  logS: -6.20065  SlogP: 2.9374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049774  Sterimol/B1: 4.20041  Sterimol/B2: 4.42625  Sterimol/B3: 4.43876
  Sterimol/B4: 5.88337  Sterimol/L: 20.644 
 
 Surface and Volume Properties
  Accessible surface: 711.236  Positive charged surface: 394.745  Negative charged surface: 304.563  Volume: 413.25
  Hydrophobic surface: 549.423  Hydrophilic surface: 161.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.