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ENAMINE-ZINC03293475

 MMsINC code: MMs01354595
Type: Ionized
Formula: C19H24N2O6S
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]CC(O)COCc1cc2OCOc2cc1
InChI:   InChI=1/C19H23N2O6S/c20-28(23,24)17-4-1-14(2-5-17)7-8-21-10-16(22)12-25-11-15-3-6-18-19(9-15)27-13-26-18/h1-6,9,16,21-22H,7-8,10-13H2,(H-,20,23,24)/q-1/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.475 g/mol  logS: -3.07656  SlogP: 0.33687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263029  Sterimol/B1: 2.64131  Sterimol/B2: 3.47766  Sterimol/B3: 4.96301
  Sterimol/B4: 5.53463  Sterimol/L: 22.9438 
 
 Surface and Volume Properties
  Accessible surface: 711.018  Positive charged surface: 448.856  Negative charged surface: 262.163  Volume: 369.25
  Hydrophobic surface: 483.031  Hydrophilic surface: 227.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 1
  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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Parent related molecule:


MMs01354594
ENAMINE-ZINC03293475