MMsINC Database Search


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MMsINC code: MMs01323832

Type: Neutral
Formula: C₁₇H₁₄F₃NO₄S

SMILES:

S(=O)(=O)(N(CC=C)c1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H14F3NO4S/c1-2-9-21(14-7-4-6-13(11-14)17(18,19)20)26(24,25)15-8-3-5-12(10-15)16(22)23/h2-8,10-11H,1,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.951 kcal/mol

Physical Properties
Molecular Weight: 385.362 g/mol	logS: -4.64448	SlogP: 4.0964	Reactive groups: 0

Topological Properties
Globularity: 0.0904068	Sterimol/B1: 2.11141	Sterimol/B2: 2.38539	Sterimol/B3: 5.64406
Sterimol/B4: 7.63438	Sterimol/L: 16.1834

Surface and Volume Properties
Accessible surface: 552.128	Positive charged surface: 233.441	Negative charged surface: 318.687	Volume: 311.625
Hydrophobic surface: 268.507	Hydrophilic surface: 283.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01323833
ENAMINE-ZINC03239397