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IBS-ZINC02152142

 MMsINC code: MMs01796103
Type: Neutral
Formula: C27H25NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1ccc2c(OC(=O)C=C2C)c1C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C27H25NO6S/c1-17-9-11-21(12-10-17)35(31,32)28-23(16-20-7-5-4-6-8-20)27(30)33-24-14-13-22-18(2)15-25(29)34-26(22)19(24)3/h4-15,23,28H,16H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -7.54364  SlogP: 4.12091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793167  Sterimol/B1: 2.15443  Sterimol/B2: 3.66548  Sterimol/B3: 5.44921
  Sterimol/B4: 11.0351  Sterimol/L: 17.6785 
 
 Surface and Volume Properties
  Accessible surface: 747.243  Positive charged surface: 409.88  Negative charged surface: 337.364  Volume: 447.875
  Hydrophobic surface: 615.761  Hydrophilic surface: 131.482
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.