MMsINC Database Search


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MMsINC code: MMs02024453

Type: Neutral
Formula: C₁₆H₁₃F₂N₃O₂S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1cc(F)ccc1F

InChI:

InChI=1/C16H13F2N3O2S2/c17-12-3-4-14(18)15(8-12)25(22,23)20-7-5-13-10-24-16(21-13)11-2-1-6-19-9-11/h1-4,6,8-10,20H,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5343 kcal/mol

Physical Properties
Molecular Weight: 381.427 g/mol	logS: -4.09226	SlogP: 3.00427	Reactive groups: 0

Topological Properties
Globularity: 0.0406383	Sterimol/B1: 3.45664	Sterimol/B2: 3.50101	Sterimol/B3: 4.08836
Sterimol/B4: 7.35668	Sterimol/L: 15.5092

Surface and Volume Properties
Accessible surface: 581.628	Positive charged surface: 298.729	Negative charged surface: 282.899	Volume: 311.625
Hydrophobic surface: 469.58	Hydrophilic surface: 112.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.