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IBS-ZINC01749971

MMsINC code: MMs01772592

Type: Ionized
Formula: C26H26NO8S-
SMILES:   S(CCC(NC(=O)COc1cc2OC(C)=C(C(=O)c2cc1)c1cc2OCCCOc2cc1)C(=O)[
O-])C
InChI:   InChI=1/C26H27NO8S/c1-15-24(16-4-7-20-22(12-16)33-10-3-9-32-20)25(29)18-6-5-17(13-21(18)35-15)34-14-23(28)27-19(26(30)31)8-11-36-2/h4-7,12-13,19H,3,8-11,14H2,1-2H3,(H,27,28)(H,30,31)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.559 g/mol  logS: -6.6897  SlogP: 2.2208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0270981  Sterimol/B1: 2.57486  Sterimol/B2: 2.96581  Sterimol/B3: 5.49372
  Sterimol/B4: 8.36488  Sterimol/L: 23.5129 
 
 Surface and Volume Properties
  Accessible surface: 833.676  Positive charged surface: 510.035  Negative charged surface: 323.641  Volume: 461.25
  Hydrophobic surface: 611.714  Hydrophilic surface: 221.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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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MMs01772591
IBS-ZINC01749971