MMsINC Database Search


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MMsINC code: MMs00119359

Type: Neutral
Formula: C₁₅H₁₆FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1F)C

InChI:

InChI=1/C15H16FN3O3S/c1-23(21,22)19(14-5-3-2-4-13(14)16)11-15(20)18-10-12-6-8-17-9-7-12/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8596 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -2.27575	SlogP: 1.5695	Reactive groups: 0

Topological Properties
Globularity: 0.0770414	Sterimol/B1: 2.30385	Sterimol/B2: 2.96562	Sterimol/B3: 4.04637
Sterimol/B4: 8.13497	Sterimol/L: 15.0436

Surface and Volume Properties
Accessible surface: 558.057	Positive charged surface: 341.202	Negative charged surface: 216.855	Volume: 295
Hydrophobic surface: 444.751	Hydrophilic surface: 113.306

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.