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ENAMINE-ZINC03621091

 MMsINC code: MMs01526143
Type: Neutral
Formula: C18H20ClN3O4S
SMILES:   Clc1ccc(NC(=O)CN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C)cc1
InChI:   InChI=1/C18H20ClN3O4S/c1-21(2)27(25,26)16-10-4-13(5-11-16)18(24)22(3)12-17(23)20-15-8-6-14(19)7-9-15/h4-11H,12H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.894 g/mol  logS: -4.0693  SlogP: 2.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720536  Sterimol/B1: 3.38307  Sterimol/B2: 3.8122  Sterimol/B3: 3.96891
  Sterimol/B4: 7.02772  Sterimol/L: 18.0999 
 
 Surface and Volume Properties
  Accessible surface: 655.448  Positive charged surface: 387.176  Negative charged surface: 268.272  Volume: 358.125
  Hydrophobic surface: 525.995  Hydrophilic surface: 129.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.