MMsINC Database Search


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MMsINC code: MMs01272920

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C18H19FN2O3S/c19-16-8-6-14(7-9-16)13-20-18(22)15-4-3-5-17(12-15)25(23,24)21-10-1-2-11-21/h3-9,12H,1-2,10-11,13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6388 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -4.05983	SlogP: 2.8066	Reactive groups: 0

Topological Properties
Globularity: 0.0738891	Sterimol/B1: 2.11468	Sterimol/B2: 2.62707	Sterimol/B3: 5.47554
Sterimol/B4: 6.76836	Sterimol/L: 18.2378

Surface and Volume Properties
Accessible surface: 609.695	Positive charged surface: 345.572	Negative charged surface: 264.124	Volume: 326
Hydrophobic surface: 506.885	Hydrophilic surface: 102.81

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.