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IBS-ZINC02267445

 MMsINC code: MMs01819232
Type: Neutral
Formula: C26H24N2O7S
SMILES:   S(Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(O)=O)C)(=O)(=O)
c1ccc(cc1)C
InChI:   InChI=1/C26H24N2O7S/c1-17-8-14-22(15-9-17)36(33,34)35-21-12-10-19(11-13-21)16-23(25(30)27-18(2)26(31)32)28-24(29)20-6-4-3-5-7-20/h3-16,18H,1-2H3,(H,27,30)(H,28,29)(H,31,32)/b23-16-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.551 g/mol  logS: -6.93715  SlogP: 3.12292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608245  Sterimol/B1: 2.31871  Sterimol/B2: 4.59199  Sterimol/B3: 5.1034
  Sterimol/B4: 11.4243  Sterimol/L: 17.8383 
 
 Surface and Volume Properties
  Accessible surface: 774.853  Positive charged surface: 405.281  Negative charged surface: 369.572  Volume: 450.625
  Hydrophobic surface: 536.631  Hydrophilic surface: 238.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01819233
IBS-ZINC02267445