MMsINC Database Search


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MMsINC code: MMs00860170

Type: Ionized
Formula: C₁₈H₁₇N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O4S/c1-12-6-8-14(9-7-12)25(23,24)20-17(18(21)22)10-13-11-19-16-5-3-2-4-15(13)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7873 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.07234	SlogP: 1.11579	Reactive groups: 0

Topological Properties
Globularity: 0.127464	Sterimol/B1: 2.93772	Sterimol/B2: 4.51287	Sterimol/B3: 4.91479
Sterimol/B4: 5.25361	Sterimol/L: 15.8689

Surface and Volume Properties
Accessible surface: 564.276	Positive charged surface: 296.173	Negative charged surface: 265.522	Volume: 321.875
Hydrophobic surface: 398.613	Hydrophilic surface: 165.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00860169
CHEMDIV-ZINC00952696