MMsINC Database Search


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MMsINC code: MMs01242359

Type: Neutral
Formula: C₁₆H₁₆FNO₄S

SMILES:

S(=O)(=O)(NC(Cc1ccc(F)cc1)C(O)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4551 kcal/mol

Physical Properties
Molecular Weight: 337.371 g/mol	logS: -3.81697	SlogP: 2.10829	Reactive groups: 0

Topological Properties
Globularity: 0.109818	Sterimol/B1: 3.31083	Sterimol/B2: 4.16476	Sterimol/B3: 4.43646
Sterimol/B4: 4.98189	Sterimol/L: 15.7297

Surface and Volume Properties
Accessible surface: 537.975	Positive charged surface: 277.87	Negative charged surface: 260.105	Volume: 293.125
Hydrophobic surface: 405.233	Hydrophilic surface: 132.742

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01242360
ENAMINE-ZINC01512983