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MMsINC code: MMs01427651

Type: Ionized
Formula: C₁₇H₁₇FNO₆S-

SMILES:

S(=O)([O-])(=[NH])c1cc(C(OCCCOc2ccc(F)cc2)=O)c(OC)cc1

InChI:

InChI=1/C17H17FNO6S/c1-23-16-8-7-14(26(19,21)22)11-15(16)17(20)25-10-2-9-24-13-5-3-12(18)4-6-13/h3-8,11H,2,9-10H2,1H3,(H-,19,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1534 kcal/mol

Physical Properties
Molecular Weight: 382.388 g/mol	logS: -4.40946	SlogP: 2.4318	Reactive groups: 0

Topological Properties
Globularity: 0.0242996	Sterimol/B1: 2.47702	Sterimol/B2: 2.55653	Sterimol/B3: 3.98483
Sterimol/B4: 9.14051	Sterimol/L: 18.6136

Surface and Volume Properties
Accessible surface: 644.118	Positive charged surface: 361.382	Negative charged surface: 282.736	Volume: 325.5
Hydrophobic surface: 494.365	Hydrophilic surface: 149.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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

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Parent related molecule:

MMs01427650
ENAMINE-ZINC03413837