MMsINC Database Search


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MMsINC code: MMs01074617

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccc(F)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H17FN2O3S/c1-12(20)19-15-6-8-16(9-7-15)23(21,22)18-11-10-13-2-4-14(17)5-3-13/h2-9,18H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9682 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.55666	SlogP: 2.30507	Reactive groups: 0

Topological Properties
Globularity: 0.0655383	Sterimol/B1: 3.22316	Sterimol/B2: 3.35275	Sterimol/B3: 3.8589
Sterimol/B4: 7.73511	Sterimol/L: 16.6714

Surface and Volume Properties
Accessible surface: 583.368	Positive charged surface: 307.397	Negative charged surface: 275.972	Volume: 299.25
Hydrophobic surface: 448.308	Hydrophilic surface: 135.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.