MMsINC Database Search


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MMsINC code: MMs02097238

Type: Neutral
Formula: C₁₅H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1F)NCc1ccc(cc1)C

InChI:

InChI=1/C15H17FN2O2S/c1-12-6-8-13(9-7-12)10-17-21(19,20)18-11-14-4-2-3-5-15(14)16/h2-9,17-18H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.7211 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -3.40099	SlogP: 2.79112	Reactive groups: 0

Topological Properties
Globularity: 0.0359098	Sterimol/B1: 2.9032	Sterimol/B2: 3.42367	Sterimol/B3: 3.53022
Sterimol/B4: 6.00168	Sterimol/L: 17.3466

Surface and Volume Properties
Accessible surface: 552.606	Positive charged surface: 294.013	Negative charged surface: 258.593	Volume: 279.75
Hydrophobic surface: 443.688	Hydrophilic surface: 108.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.