MMsINC Database Search


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MMsINC code: MMs01062807

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)NCC=C)c(F)cc1

InChI:

InChI=1/C18H17FN2O3S/c1-2-10-20-18(22)15-12-14(7-8-16(15)19)25(23,24)21-11-9-13-5-3-4-6-17(13)21/h2-8,12H,1,9-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9923 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -4.24351	SlogP: 2.49287	Reactive groups: 0

Topological Properties
Globularity: 0.0965908	Sterimol/B1: 3.56846	Sterimol/B2: 3.87964	Sterimol/B3: 3.95985
Sterimol/B4: 8.60502	Sterimol/L: 14.7057

Surface and Volume Properties
Accessible surface: 576.148	Positive charged surface: 309.569	Negative charged surface: 266.579	Volume: 318.75
Hydrophobic surface: 422.169	Hydrophilic surface: 153.979

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.