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IBS-ZINC02150199

 MMsINC code: MMs01795759
Type: Neutral
Formula: C29H29NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1c2c(OC(=O)C=C2CCCC)cc(c1)C)=O)c1ccccc1)c1c
cc(cc1)C
InChI:   InChI=1/C29H29NO6S/c1-4-5-9-22-18-26(31)35-24-16-20(3)17-25(27(22)24)36-29(32)28(21-10-7-6-8-11-21)30-37(33,34)23-14-12-19(2)13-15-23/h6-8,10-18,28,30H,4-5,9H2,1-3H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.618 g/mol  logS: -9.34128  SlogP: 5.51674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140373  Sterimol/B1: 2.1936  Sterimol/B2: 2.26071  Sterimol/B3: 8.02683
  Sterimol/B4: 9.75909  Sterimol/L: 18.3688 
 
 Surface and Volume Properties
  Accessible surface: 766.118  Positive charged surface: 439.522  Negative charged surface: 326.596  Volume: 485
  Hydrophobic surface: 593.558  Hydrophilic surface: 172.56
 
 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: 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.