MMsINC Database Search


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MMsINC code: MMs01066383

Type: Neutral
Formula: C₁₇H₁₅FN₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(F)cc1)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C17H15FN2O3S/c1-12-10-17(23-20-12)14-4-8-16(9-5-14)24(21,22)19-11-13-2-6-15(18)7-3-13/h2-10,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3125 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -4.64066	SlogP: 3.53402	Reactive groups: 0

Topological Properties
Globularity: 0.0681246	Sterimol/B1: 2.63602	Sterimol/B2: 3.0458	Sterimol/B3: 4.25557
Sterimol/B4: 7.08621	Sterimol/L: 18.4678

Surface and Volume Properties
Accessible surface: 584.191	Positive charged surface: 281.678	Negative charged surface: 302.514	Volume: 301.875
Hydrophobic surface: 473.831	Hydrophilic surface: 110.36

Pharmacophoric Properties
Hydrogen bond donors: 1	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.