MMsINC Database Search


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MMsINC code: MMs01314843

Type: Ionized
Formula: C₁₆H₁₅FNO₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1F)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H16FNO4S/c1-11-6-8-13(9-7-11)23(21,22)18-15(16(19)20)10-12-4-2-3-5-14(12)17/h2-9,15,18H,10H2,1H3,(H,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9486 kcal/mol

Physical Properties
Molecular Weight: 336.363 g/mol	logS: -4.07742	SlogP: 0.77359	Reactive groups: 0

Topological Properties
Globularity: 0.132152	Sterimol/B1: 3.44034	Sterimol/B2: 4.30678	Sterimol/B3: 5.1717
Sterimol/B4: 5.40914	Sterimol/L: 14.9776

Surface and Volume Properties
Accessible surface: 533.744	Positive charged surface: 255.606	Negative charged surface: 278.138	Volume: 293.875
Hydrophobic surface: 406.818	Hydrophilic surface: 126.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01314842
ENAMINE-ZINC03223653