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ENAMINE-ZINC06602411

 MMsINC code: MMs01683581
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C22H22N2O3S/c1-16(17-12-14-20(15-13-17)28(23,26)27)24-22(25)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,21H,1H3,(H,24,25)(H2,23,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.55666  SlogP: 3.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102344  Sterimol/B1: 2.16449  Sterimol/B2: 3.0209  Sterimol/B3: 4.83232
  Sterimol/B4: 9.43914  Sterimol/L: 18.2436 
 
 Surface and Volume Properties
  Accessible surface: 665.78  Positive charged surface: 361.464  Negative charged surface: 304.316  Volume: 370.25
  Hydrophobic surface: 495.928  Hydrophilic surface: 169.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01683582
ENAMINE-ZINC06602411