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IBS-ZINC02438604

 MMsINC code: MMs01864504
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)C=2Oc3c(cc(cc3C)C)C(=O)C=2)c
c1
InChI:   InChI=1/C24H26N2O5S/c1-16-13-17(2)23-20(14-16)21(27)15-22(31-23)24(28)25-18-7-9-19(10-8-18)32(29,30)26-11-5-3-4-6-12-26/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -6.28089  SlogP: 3.96584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0490134  Sterimol/B1: 3.98002  Sterimol/B2: 5.00146  Sterimol/B3: 5.04783
  Sterimol/B4: 5.10503  Sterimol/L: 19.8502 
 
 Surface and Volume Properties
  Accessible surface: 693.788  Positive charged surface: 425.443  Negative charged surface: 268.345  Volume: 417
  Hydrophobic surface: 558.961  Hydrophilic surface: 134.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.