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ENAMINE-ZINC06933557

 MMsINC code: MMs01712875
Type: Neutral
Formula: C21H19ClN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(=O)NC(C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H19ClN2O3S/c1-14(15-7-9-17(10-8-15)16-5-3-2-4-6-16)24-21(25)18-11-12-19(22)20(13-18)28(23,26)27/h2-14H,1H3,(H,24,25)(H2,23,26,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.913 g/mol  logS: -7.0134  SlogP: 4.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383361  Sterimol/B1: 2.27345  Sterimol/B2: 2.31357  Sterimol/B3: 5.50191
  Sterimol/B4: 7.91734  Sterimol/L: 20.6275 
 
 Surface and Volume Properties
  Accessible surface: 663.63  Positive charged surface: 299.441  Negative charged surface: 352.117  Volume: 368.75
  Hydrophobic surface: 486.487  Hydrophilic surface: 177.143
 
 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


MMs01712876
ENAMINE-ZINC06933557