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ENAMINE-ZINC03547216

 MMsINC code: MMs01501374
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CC(OC(C1)C)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H23ClN2O4S/c1-13-4-7-17(8-5-13)22-20(24)16-6-9-18(21)19(10-16)28(25,26)23-11-14(2)27-15(3)12-23/h4-10,14-15H,11-12H2,1-3H3,(H,22,24)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -5.42254  SlogP: 3.69862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486052  Sterimol/B1: 3.66131  Sterimol/B2: 3.82641  Sterimol/B3: 4.08912
  Sterimol/B4: 6.84562  Sterimol/L: 19.7474 
 
 Surface and Volume Properties
  Accessible surface: 659.409  Positive charged surface: 373.341  Negative charged surface: 286.068  Volume: 375.125
  Hydrophobic surface: 523.384  Hydrophilic surface: 136.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.