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ENAMINE-ZINC03182399

 MMsINC code: MMs01298100
Type: Neutral
Formula: C25H21N3O5S
SMILES:   S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)c2ccc(cc2)C(=O)c2ccccc2)c
c1
InChI:   InChI=1/C25H21N3O5S/c1-16-17(2)27-33-25(16)28-34(31,32)22-14-12-21(13-15-22)26-24(30)20-10-8-19(9-11-20)23(29)18-6-4-3-5-7-18/h3-15,28H,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.525 g/mol  logS: -6.52099  SlogP: 4.57554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329026  Sterimol/B1: 2.20286  Sterimol/B2: 4.8233  Sterimol/B3: 5.90346
  Sterimol/B4: 6.46145  Sterimol/L: 21.8413 
 
 Surface and Volume Properties
  Accessible surface: 757.718  Positive charged surface: 385.686  Negative charged surface: 372.032  Volume: 425.25
  Hydrophobic surface: 575.254  Hydrophilic surface: 182.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.