MMsINC Database Search


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MMsINC code: MMs01237093

Type: Neutral
Formula: C₁₆H₁₆FNO₄S

SMILES:

S(=O)(=O)(NC(Cc1cc(F)ccc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H16FNO4S/c1-11-5-7-14(8-6-11)23(21,22)18-15(16(19)20)10-12-3-2-4-13(17)9-12/h2-9,15,18H,10H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1476 kcal/mol

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

Topological Properties
Globularity: 0.284641	Sterimol/B1: 3.07219	Sterimol/B2: 3.80591	Sterimol/B3: 5.64066
Sterimol/B4: 5.94274	Sterimol/L: 12.8922

Surface and Volume Properties
Accessible surface: 500.791	Positive charged surface: 262.427	Negative charged surface: 238.363	Volume: 289.375
Hydrophobic surface: 346.12	Hydrophilic surface: 154.671

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

MMs01237094
ENAMINE-ZINC00985433