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ENAMINE-ZINC03338889

 MMsINC code: MMs01381715
Type: Ionized
Formula: C18H23N2O4S+
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C[NH2+]CC1Oc2c(OC1)cccc2
InChI:   InChI=1/C18H22N2O4S/c1-20(2)25(21,22)16-7-5-6-14(10-16)11-19-12-15-13-23-17-8-3-4-9-18(17)24-15/h3-10,15,19H,11-13H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.458 g/mol  logS: -3.05849  SlogP: 1.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535548  Sterimol/B1: 2.98478  Sterimol/B2: 4.04505  Sterimol/B3: 4.17433
  Sterimol/B4: 6.46973  Sterimol/L: 18.9618 
 
 Surface and Volume Properties
  Accessible surface: 631.503  Positive charged surface: 432.886  Negative charged surface: 198.616  Volume: 342.875
  Hydrophobic surface: 525.236  Hydrophilic surface: 106.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs01381714
ENAMINE-ZINC03338889