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IBS-ZINC02095339

 MMsINC code: MMs01783417
Type: Neutral
Formula: C29H26N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1c2c(OC(=O)C=C2C)cc(c1)
C)=O)c1ccc(cc1)C
InChI:   InChI=1/C29H26N2O6S/c1-17-8-10-21(11-9-17)38(34,35)31-24(15-20-16-30-23-7-5-4-6-22(20)23)29(33)37-26-13-18(2)12-25-28(26)19(3)14-27(32)36-25/h4-14,16,24,30-31H,15H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.601 g/mol  logS: -8.14699  SlogP: 4.60221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128117  Sterimol/B1: 2.53954  Sterimol/B2: 4.20808  Sterimol/B3: 4.79767
  Sterimol/B4: 12.9613  Sterimol/L: 17.2932 
 
 Surface and Volume Properties
  Accessible surface: 738.578  Positive charged surface: 405.852  Negative charged surface: 329.943  Volume: 480.25
  Hydrophobic surface: 563.551  Hydrophilic surface: 175.027
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.