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IBS-ZINC02092125

 MMsINC code: MMs01782535
Type: Neutral
Formula: C30H28N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)C=C(c2cc1)CCC
)=O)c1ccc(cc1)C
InChI:   InChI=1/C30H28N2O6S/c1-3-6-20-16-29(33)38-28-17-22(11-14-25(20)28)37-30(34)27(15-21-18-31-26-8-5-4-7-24(21)26)32-39(35,36)23-12-9-19(2)10-13-23/h4-5,7-14,16-18,27,31-32H,3,6,15H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.628 g/mol  logS: -8.70351  SlogP: 5.07399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141322  Sterimol/B1: 4.9162  Sterimol/B2: 5.6638  Sterimol/B3: 6.0465
  Sterimol/B4: 7.1999  Sterimol/L: 17.9679 
 
 Surface and Volume Properties
  Accessible surface: 813.211  Positive charged surface: 446.044  Negative charged surface: 363.814  Volume: 501
  Hydrophobic surface: 597.652  Hydrophilic surface: 215.559
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.