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ENAMINE-ZINC03313499

 MMsINC code: MMs01365400
Type: Neutral
Formula: C21H20ClNO7S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(O)C)C(OCC2=CC(Oc3c2ccc(c3)C)=O)=O)cc1
InChI:   InChI=1/C21H20ClNO7S/c1-12-3-8-17-14(10-19(25)30-18(17)9-12)11-29-21(26)20(13(2)24)23-31(27,28)16-6-4-15(22)5-7-16/h3-10,13,20,23-24H,11H2,1-2H3/t13-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=97.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.91 g/mol  logS: -6.15396  SlogP: 2.22192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104507  Sterimol/B1: 3.32609  Sterimol/B2: 5.99687  Sterimol/B3: 6.02605
  Sterimol/B4: 6.80904  Sterimol/L: 17.4454 
 
 Surface and Volume Properties
  Accessible surface: 702.489  Positive charged surface: 331.082  Negative charged surface: 371.407  Volume: 393.75
  Hydrophobic surface: 491.026  Hydrophilic surface: 211.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.