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ASINEX-ZINC00035663

 MMsINC code: MMs00061396
Type: Neutral
Formula: C17H20N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C17H20N2O3S/c1-17(2,3)13-6-4-12(5-7-13)16(20)19-14-8-10-15(11-9-14)23(18,21)22/h4-11H,1-3H3,(H,19,20)(H2,18,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -5.60106  SlogP: 2.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311076  Sterimol/B1: 2.2558  Sterimol/B2: 3.72047  Sterimol/B3: 3.99079
  Sterimol/B4: 4.89349  Sterimol/L: 18.5128 
 
 Surface and Volume Properties
  Accessible surface: 575.206  Positive charged surface: 318.373  Negative charged surface: 256.833  Volume: 309.125
  Hydrophobic surface: 356.857  Hydrophilic surface: 218.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00061397
ASINEX-ZINC00035663