MMsINC Database Search


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MMsINC code: MMs01242360

Type: Ionized
Formula: C₁₆H₁₅FNO₄S-

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)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3169 kcal/mol

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

Topological Properties
Globularity: 0.136475	Sterimol/B1: 3.05253	Sterimol/B2: 4.48862	Sterimol/B3: 4.95508
Sterimol/B4: 5.29952	Sterimol/L: 15.3082

Surface and Volume Properties
Accessible surface: 538.866	Positive charged surface: 258.59	Negative charged surface: 280.275	Volume: 292
Hydrophobic surface: 408.776	Hydrophilic surface: 130.09

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

search links for this molecule:

Parent related molecule:

MMs01242359
ENAMINE-ZINC01512983