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IBS-ZINC02093089

 MMsINC code: MMs01782808
Type: Neutral
Formula: C29H29NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1ccc2c(OC(=O)C=C2c2ccccc2)c1C)=O)c1c
cc(cc1)C
InChI:   InChI=1/C29H29NO6S/c1-18(2)16-25(30-37(33,34)22-12-10-19(3)11-13-22)29(32)35-26-15-14-23-24(21-8-6-5-7-9-21)17-27(31)36-28(23)20(26)4/h5-15,17-18,25,30H,16H2,1-4H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.618 g/mol  logS: -8.72078  SlogP: 4.77003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112452  Sterimol/B1: 2.56771  Sterimol/B2: 4.04759  Sterimol/B3: 5.18926
  Sterimol/B4: 10.5209  Sterimol/L: 18.3637 
 
 Surface and Volume Properties
  Accessible surface: 770.632  Positive charged surface: 445.585  Negative charged surface: 325.047  Volume: 484.75
  Hydrophobic surface: 592.899  Hydrophilic surface: 177.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.