MMsINC Database Search


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MMsINC code: MMs01665861

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)NCCc1ccc(F)cc1

InChI:

InChI=1/C17H17FN2O3S/c1-2-24(21,22)14-7-8-16-15(11-14)20-17(23-16)19-10-9-12-3-5-13(18)6-4-12/h3-8,11H,2,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.151 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -5.00534	SlogP: 3.41507	Reactive groups: 0

Topological Properties
Globularity: 0.0403834	Sterimol/B1: 3.05309	Sterimol/B2: 3.51717	Sterimol/B3: 4.38008
Sterimol/B4: 4.38883	Sterimol/L: 19.8798

Surface and Volume Properties
Accessible surface: 596.305	Positive charged surface: 335.671	Negative charged surface: 260.634	Volume: 309.125
Hydrophobic surface: 443.789	Hydrophilic surface: 152.516

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.