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NIH-ZINC02938661

 MMsINC code: MMs02525031
Type: Neutral
Formula: C19H24N2O5S
SMILES:   S(=O)(=O)(NC(CC(=O)NCC1OCCC1)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C19H24N2O5S/c1-14-6-8-16(9-7-14)27(23,24)21-17(18-5-3-11-26-18)12-19(22)20-13-15-4-2-10-25-15/h3,5-9,11,15,17,21H,2,4,10,12-13H2,1H3,(H,20,22)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.476 g/mol  logS: -3.96576  SlogP: 2.38842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11046  Sterimol/B1: 2.45712  Sterimol/B2: 2.71058  Sterimol/B3: 5.94489
  Sterimol/B4: 11.0124  Sterimol/L: 15.9789 
 
 Surface and Volume Properties
  Accessible surface: 654.992  Positive charged surface: 422.749  Negative charged surface: 232.243  Volume: 360.75
  Hydrophobic surface: 541.411  Hydrophilic surface: 113.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.