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ENAMINE-ZINC06601977

 MMsINC code: MMs01683076
Type: Neutral
Formula: C18H22N2O3S2
SMILES:   S(CCC(=O)NC(C)c1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H22N2O3S2/c1-13-3-7-16(8-4-13)24-12-11-18(21)20-14(2)15-5-9-17(10-6-15)25(19,22)23/h3-10,14H,11-12H2,1-2H3,(H,20,21)(H2,19,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -5.25641  SlogP: 3.09752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299299  Sterimol/B1: 3.36624  Sterimol/B2: 3.56875  Sterimol/B3: 4.62795
  Sterimol/B4: 5.15236  Sterimol/L: 21.9749 
 
 Surface and Volume Properties
  Accessible surface: 663.147  Positive charged surface: 363.407  Negative charged surface: 299.74  Volume: 346.625
  Hydrophobic surface: 445.143  Hydrophilic surface: 218.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01683077
ENAMINE-ZINC06601977