MMsINC Database Search


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MMsINC code: MMs02119056

Type: Neutral
Formula: C₁₆H₁₄FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)NC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H14FN3O3S/c1-10-15(13-4-2-3-5-14(13)18-10)16(21)20-24(22,23)19-12-8-6-11(17)7-9-12/h2-9,18-19H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.04232 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -4.17352	SlogP: 2.70212	Reactive groups: 0

Topological Properties
Globularity: 0.0576942	Sterimol/B1: 2.9336	Sterimol/B2: 3.06304	Sterimol/B3: 3.61684
Sterimol/B4: 8.5375	Sterimol/L: 13.7479

Surface and Volume Properties
Accessible surface: 532.536	Positive charged surface: 248.727	Negative charged surface: 278.842	Volume: 291.75
Hydrophobic surface: 381.276	Hydrophilic surface: 151.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.