MMsINC Database Search


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MMsINC code: MMs00149776

Type: Ionized
Formula: C₁₈H₁₆FN₂O₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H17FN2O6S/c19-15-6-3-13(11-16(15)28(25,26)21-7-9-27-10-8-21)17(22)20-14-4-1-12(2-5-14)18(23)24/h1-6,11H,7-10H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6653 kcal/mol

Physical Properties
Molecular Weight: 407.398 g/mol	logS: -4.08474	SlogP: 0.4624	Reactive groups: 0

Topological Properties
Globularity: 0.0848551	Sterimol/B1: 3.66835	Sterimol/B2: 4.56649	Sterimol/B3: 4.84659
Sterimol/B4: 5.60601	Sterimol/L: 18.1979

Surface and Volume Properties
Accessible surface: 614.658	Positive charged surface: 322.675	Negative charged surface: 291.983	Volume: 339
Hydrophobic surface: 406.483	Hydrophilic surface: 208.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00149775
ASINEX-ZINC00707352