MMsINC Database Search


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MMsINC code: MMs02053729

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H21FN2O2S/c1-15-5-8-17(9-6-15)27(25,26)20-14-23-19-10-7-16(22)13-18(19)21(20)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.854 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -5.38843	SlogP: 4.50542	Reactive groups: 0

Topological Properties
Globularity: 0.215361	Sterimol/B1: 2.25124	Sterimol/B2: 4.90811	Sterimol/B3: 6.22045
Sterimol/B4: 6.45331	Sterimol/L: 14.8221

Surface and Volume Properties
Accessible surface: 566.934	Positive charged surface: 330.806	Negative charged surface: 233.054	Volume: 347.75
Hydrophobic surface: 487.651	Hydrophilic surface: 79.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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.