MMsINC Database Search


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MMsINC code: MMs00444824

Type: Neutral
Formula: C₁₇H₁₄FN₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2ccc(F)cc2)cc1C(=O)Nc1ncccc1

InChI:

InChI=1/C17H14FN3O3S2/c1-21(13-7-5-12(18)6-8-13)26(23,24)14-10-15(25-11-14)17(22)20-16-4-2-3-9-19-16/h2-11H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9225 kcal/mol

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -4.24706	SlogP: 3.3596	Reactive groups: 0

Topological Properties
Globularity: 0.045839	Sterimol/B1: 2.30824	Sterimol/B2: 3.58771	Sterimol/B3: 5.08599
Sterimol/B4: 7.82425	Sterimol/L: 16.2761

Surface and Volume Properties
Accessible surface: 598.005	Positive charged surface: 297.452	Negative charged surface: 300.554	Volume: 323.75
Hydrophobic surface: 484.194	Hydrophilic surface: 113.811

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.