MMsINC Database Search


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MMsINC code: MMs01237094

Type: Ionized
Formula: C₁₆H₁₅FNO₄S-

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)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7534 kcal/mol

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

Topological Properties
Globularity: 0.241801	Sterimol/B1: 3.48541	Sterimol/B2: 4.50135	Sterimol/B3: 4.66324
Sterimol/B4: 5.34694	Sterimol/L: 12.9211

Surface and Volume Properties
Accessible surface: 485.068	Positive charged surface: 237.868	Negative charged surface: 247.201	Volume: 292.5
Hydrophobic surface: 336.501	Hydrophilic surface: 148.567

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:

MMs01237093
ENAMINE-ZINC00985433