MMsINC Database Search


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MMsINC code: MMs01070900

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1CC)-c1onc(c1)C

InChI:

InChI=1/C18H17FN2O3S/c1-3-13-4-5-14(17-10-12(2)20-24-17)11-18(13)25(22,23)21-16-8-6-15(19)7-9-16/h4-11,21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4226 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -5.37231	SlogP: 4.15229	Reactive groups: 0

Topological Properties
Globularity: 0.0976352	Sterimol/B1: 2.09646	Sterimol/B2: 3.53588	Sterimol/B3: 4.38759
Sterimol/B4: 10.4807	Sterimol/L: 14.982

Surface and Volume Properties
Accessible surface: 575.073	Positive charged surface: 287.262	Negative charged surface: 287.81	Volume: 315.5
Hydrophobic surface: 460.14	Hydrophilic surface: 114.933

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.