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IBS-ZINC02148200

 MMsINC code: MMs01795385
Type: Neutral
Formula: C29H29NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1ccc2c(OC(=O)C=C2CCC)c1C)=O)c1ccc
(cc1)C
InChI:   InChI=1/C29H29NO6S/c1-4-8-22-18-27(31)36-28-20(3)26(16-15-24(22)28)35-29(32)25(17-21-9-6-5-7-10-21)30-37(33,34)23-13-11-19(2)12-14-23/h5-7,9-16,18,25,30H,4,8,17H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.618 g/mol  logS: -8.57408  SlogP: 4.90111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575934  Sterimol/B1: 2.38961  Sterimol/B2: 3.90767  Sterimol/B3: 6.14248
  Sterimol/B4: 8.31851  Sterimol/L: 20.2928 
 
 Surface and Volume Properties
  Accessible surface: 769.513  Positive charged surface: 451.036  Negative charged surface: 318.477  Volume: 485.5
  Hydrophobic surface: 596.629  Hydrophilic surface: 172.884
 
 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.