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ENAMINE-ZINC03315225

 MMsINC code: MMs01366472
Type: Neutral
Formula: C27H25ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(O)C)C(OCC(=O)c2c3c(n(C)c2-c2ccccc2)ccc
c3)=O)cc1
InChI:   InChI=1/C27H25ClN2O6S/c1-17(31)25(29-37(34,35)20-14-12-19(28)13-15-20)27(33)36-16-23(32)24-21-10-6-7-11-22(21)30(2)26(24)18-8-4-3-5-9-18/h3-15,17,25,29,31H,16H2,1-2H3/t17-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.024 g/mol  logS: -7.16833  SlogP: 4.3117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715947  Sterimol/B1: 2.47468  Sterimol/B2: 5.70076  Sterimol/B3: 6.34834
  Sterimol/B4: 8.15329  Sterimol/L: 19.1118 
 
 Surface and Volume Properties
  Accessible surface: 798.61  Positive charged surface: 403.73  Negative charged surface: 389.322  Volume: 476.875
  Hydrophobic surface: 634.978  Hydrophilic surface: 163.632
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.