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ENAMINE-ZINC04846945

 MMsINC code: MMs01557775
Type: Neutral
Formula: C17H16ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccccc1C#N
InChI:   InChI=1/C17H16ClN3O4S/c1-21(2)26(23,24)13-7-8-14(18)15(9-13)20-17(22)11-25-16-6-4-3-5-12(16)10-19/h3-9H,11H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.851 g/mol  logS: -4.43047  SlogP: 2.47948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500459  Sterimol/B1: 2.18533  Sterimol/B2: 2.67313  Sterimol/B3: 5.43685
  Sterimol/B4: 8.81749  Sterimol/L: 17.9981 
 
 Surface and Volume Properties
  Accessible surface: 634.563  Positive charged surface: 355.402  Negative charged surface: 279.161  Volume: 338
  Hydrophobic surface: 462.031  Hydrophilic surface: 172.532
 
 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.