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MMsINC code: MMs01990926

Type: Ionized
Formula: C₁₈H₁₉N₂O₄S-

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(ccc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O4S/c1-14-5-7-17(8-6-14)25(23,24)20-11-9-19(10-12-20)16-4-2-3-15(13-16)18(21)22/h2-8,13H,9-12H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3631 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.8728	SlogP: 0.86942	Reactive groups: 0

Topological Properties
Globularity: 0.128136	Sterimol/B1: 2.77743	Sterimol/B2: 2.87721	Sterimol/B3: 5.26864
Sterimol/B4: 7.70515	Sterimol/L: 16.0613

Surface and Volume Properties
Accessible surface: 588.634	Positive charged surface: 322.631	Negative charged surface: 266.003	Volume: 330.25
Hydrophobic surface: 425.901	Hydrophilic surface: 162.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01990925
IFLAB-ZINC02457920