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CHEMSTAR-ZINC01170902

 MMsINC code: MMs01077512
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1NC(C)(C)C)c1ccccc1
InChI:   InChI=1/C22H24N2O2S/c1-22(2,3)23-20-17-13-7-9-15-10-8-14-18(19(15)17)21(20)24-27(25,26)16-11-5-4-6-12-16/h4-14,20-21,23-24H,1-3H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.73961  SlogP: 4.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1435  Sterimol/B1: 2.21141  Sterimol/B2: 3.38117  Sterimol/B3: 5.47453
  Sterimol/B4: 8.45222  Sterimol/L: 14.682 
 
 Surface and Volume Properties
  Accessible surface: 579.195  Positive charged surface: 306.49  Negative charged surface: 260.795  Volume: 358.375
  Hydrophobic surface: 475.778  Hydrophilic surface: 103.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01077513
CHEMSTAR-ZINC01170902