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ENAMINE-ZINC03355156

 MMsINC code: MMs01392244
Type: Neutral
Formula: C20H22ClN3O4S
SMILES:   Clc1ccccc1CN1CC(CC1=O)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C20H22ClN3O4S/c21-18-4-2-1-3-15(18)12-24-13-16(11-19(24)25)20(26)23-10-9-14-5-7-17(8-6-14)29(22,27)28/h1-8,16H,9-13H2,(H,23,26)(H2,22,27,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.932 g/mol  logS: -4.1751  SlogP: 1.96117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367653  Sterimol/B1: 2.52508  Sterimol/B2: 3.73074  Sterimol/B3: 3.89527
  Sterimol/B4: 6.61744  Sterimol/L: 21.8662 
 
 Surface and Volume Properties
  Accessible surface: 695.081  Positive charged surface: 392.34  Negative charged surface: 302.741  Volume: 381.875
  Hydrophobic surface: 490.146  Hydrophilic surface: 204.935
 
 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


MMs01392245
ENAMINE-ZINC03355156