MMsINC Database Search


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MMsINC code: MMs00334702

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)CC)c1ccc(F)cc1

InChI:

InChI=1/C16H18FN3O3S/c1-2-20(24(22,23)15-7-5-14(17)6-8-15)12-16(21)19-11-13-4-3-9-18-10-13/h3-10H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9462 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -2.60296	SlogP: 1.8141	Reactive groups: 0

Topological Properties
Globularity: 0.0685896	Sterimol/B1: 2.2885	Sterimol/B2: 2.50427	Sterimol/B3: 5.35625
Sterimol/B4: 7.44419	Sterimol/L: 17.3117

Surface and Volume Properties
Accessible surface: 585.665	Positive charged surface: 350.302	Negative charged surface: 235.364	Volume: 314.75
Hydrophobic surface: 451.049	Hydrophilic surface: 134.616

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.