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ASINEX-ZINC01325235

 MMsINC code: MMs00234845
Type: Neutral
Formula: C18H22N2O3S2
SMILES:   s1cccc1CNC(=O)C1CCCN(S(=O)(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C18H22N2O3S2/c1-14-6-8-17(9-7-14)25(22,23)20-10-2-4-15(13-20)18(21)19-12-16-5-3-11-24-16/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,19,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -3.82836  SlogP: 3.04002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445577  Sterimol/B1: 2.81496  Sterimol/B2: 2.97667  Sterimol/B3: 5.32322
  Sterimol/B4: 6.50017  Sterimol/L: 20.0594 
 
 Surface and Volume Properties
  Accessible surface: 638.489  Positive charged surface: 354.13  Negative charged surface: 284.359  Volume: 345.25
  Hydrophobic surface: 541.519  Hydrophilic surface: 96.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.