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ENAMINE-ZINC02655302

 MMsINC code: MMs01278407
Type: Neutral
Formula: C25H24ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)NCc2ccccc2OC)cc
1
InChI:   InChI=1/C25H24ClN3O4S/c1-33-24-9-5-2-6-17(24)15-28-25(30)23(14-18-16-27-22-8-4-3-7-21(18)22)29-34(31,32)20-12-10-19(26)11-13-20/h2-13,16,23,27,29H,14-15H2,1H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.003 g/mol  logS: -6.06727  SlogP: 4.30227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279795  Sterimol/B1: 3.0683  Sterimol/B2: 4.85735  Sterimol/B3: 6.02992
  Sterimol/B4: 7.45517  Sterimol/L: 14.8592 
 
 Surface and Volume Properties
  Accessible surface: 705.64  Positive charged surface: 361.109  Negative charged surface: 341.55  Volume: 442.625
  Hydrophobic surface: 584.638  Hydrophilic surface: 121.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.