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IBS-ZINC01547682

 MMsINC code: MMs01771394
Type: Neutral
Formula: C26H28O4S
SMILES:   S1c2c(cccc2)C(=C(\C=C\C(O)CC(O)CC(O)=O)C12CCCC2)c1ccccc1
InChI:   InChI=1/C26H28O4S/c27-19(16-20(28)17-24(29)30)12-13-22-25(18-8-2-1-3-9-18)21-10-4-5-11-23(21)31-26(22)14-6-7-15-26/h1-5,8-13,19-20,27-28H,6-7,14-17H2,(H,29,30)/b13-12+/t19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=129.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.572 g/mol  logS: -5.95777  SlogP: 4.86709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101957  Sterimol/B1: 2.43362  Sterimol/B2: 3.57061  Sterimol/B3: 4.0561
  Sterimol/B4: 10.6344  Sterimol/L: 19.0049 
 
 Surface and Volume Properties
  Accessible surface: 681.321  Positive charged surface: 424.142  Negative charged surface: 257.179  Volume: 419.125
  Hydrophobic surface: 500.669  Hydrophilic surface: 180.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01771395
IBS-ZINC01547682