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ENAMINE-ZINC03414651

 MMsINC code: MMs01428145
Type: Neutral
Formula: C26H23N3O6S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC(=O)Nc1cc2OCCOc2cc1)
=O
InChI:   InChI=1/C26H23N3O6S/c30-24(28-17-7-8-21-22(13-17)34-10-9-33-21)15-35-26(32)20(29-25(31)23-6-3-11-36-23)12-16-14-27-19-5-2-1-4-18(16)19/h1-8,11,13-14,20,27H,9-10,12,15H2,(H,28,30)(H,29,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.551 g/mol  logS: -6.11115  SlogP: 3.52357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192094  Sterimol/B1: 2.62773  Sterimol/B2: 4.46562  Sterimol/B3: 5.27659
  Sterimol/B4: 6.88702  Sterimol/L: 22.5119 
 
 Surface and Volume Properties
  Accessible surface: 782.206  Positive charged surface: 480.183  Negative charged surface: 299.227  Volume: 447.375
  Hydrophobic surface: 613.678  Hydrophilic surface: 168.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.