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ASINEX-ZINC01762217

 MMsINC code: MMs00256475
Type: Neutral
Formula: C19H26N2O4S
SMILES:   S(=O)(=O)(N(CC(O)CN(C)C)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C19H26N2O4S/c1-15-5-11-19(12-6-15)26(23,24)21(14-17(22)13-20(2)3)16-7-9-18(25-4)10-8-16/h5-12,17,22H,13-14H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -3.34195  SlogP: 2.12142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751291  Sterimol/B1: 2.37364  Sterimol/B2: 4.28366  Sterimol/B3: 5.59225
  Sterimol/B4: 9.90125  Sterimol/L: 16.1369 
 
 Surface and Volume Properties
  Accessible surface: 636.395  Positive charged surface: 437.311  Negative charged surface: 199.084  Volume: 360.5
  Hydrophobic surface: 552.488  Hydrophilic surface: 83.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00256476
ASINEX-ZINC01762217