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ENAMINE-ZINC03165460

 MMsINC code: MMs01292412
Type: Neutral
Formula: C16H16ClN3O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(C)(C)C)C(=O)Nc1sccc1C#N
InChI:   InChI=1/C16H16ClN3O3S2/c1-16(2,3)20-25(22,23)13-8-10(4-5-12(13)17)14(21)19-15-11(9-18)6-7-24-15/h4-8,20H,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.907 g/mol  logS: -5.22471  SlogP: 3.60228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080557  Sterimol/B1: 2.476  Sterimol/B2: 4.19744  Sterimol/B3: 5.59958
  Sterimol/B4: 5.77124  Sterimol/L: 16.527 
 
 Surface and Volume Properties
  Accessible surface: 586.298  Positive charged surface: 267.521  Negative charged surface: 318.777  Volume: 332.375
  Hydrophobic surface: 371.439  Hydrophilic surface: 214.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.