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IFLAB-ZINC04554283

 MMsINC code: MMs02059075
Type: Neutral
Formula: C18H26ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC(C)C)cc1
InChI:   InChI=1/C18H26ClN3O4S/c1-13(2)21-18(24)17(23)20-11-10-15-5-3-4-12-22(15)27(25,26)16-8-6-14(19)7-9-16/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,20,23)(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.942 g/mol  logS: -3.98821  SlogP: 1.9141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550015  Sterimol/B1: 2.78935  Sterimol/B2: 4.67948  Sterimol/B3: 5.17853
  Sterimol/B4: 8.70484  Sterimol/L: 16.8509 
 
 Surface and Volume Properties
  Accessible surface: 671.409  Positive charged surface: 393.445  Negative charged surface: 277.964  Volume: 373.75
  Hydrophobic surface: 488.378  Hydrophilic surface: 183.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.