MMsINC Database Search


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MMsINC code: MMs00902860

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S₂

SMILES:

s1cccc1CNC(=O)c1cc(S(=O)(=O)N2CCC(CC2)C)ccc1F

InChI:

InChI=1/C18H21FN2O3S2/c1-13-6-8-21(9-7-13)26(23,24)15-4-5-17(19)16(11-15)18(22)20-12-14-3-2-10-25-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2249 kcal/mol

Physical Properties
Molecular Weight: 396.507 g/mol	logS: -4.58349	SlogP: 3.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0655233	Sterimol/B1: 2.68941	Sterimol/B2: 3.50451	Sterimol/B3: 4.66244
Sterimol/B4: 9.21176	Sterimol/L: 15.5438

Surface and Volume Properties
Accessible surface: 637.564	Positive charged surface: 354.771	Negative charged surface: 282.792	Volume: 347.875
Hydrophobic surface: 518.06	Hydrophilic surface: 119.504

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.