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IFLAB-ZINC01514814

 MMsINC code: MMs01985035
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C20H21N3O3S2/c21-13-17-16-5-4-6-18(16)27-20(17)22-19(24)14-7-9-15(10-8-14)28(25,26)23-11-2-1-3-12-23/h7-10H,1-6,11-12H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.91211  SlogP: 3.53532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038929  Sterimol/B1: 2.45691  Sterimol/B2: 3.5757  Sterimol/B3: 4.62037
  Sterimol/B4: 7.24967  Sterimol/L: 20.4515 
 
 Surface and Volume Properties
  Accessible surface: 656.011  Positive charged surface: 406.08  Negative charged surface: 249.931  Volume: 369
  Hydrophobic surface: 505.059  Hydrophilic surface: 150.952
 
 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.