MMsINC Database Search


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MMsINC code: MMs00142081

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(F)cc1)C

InChI:

InChI=1/C22H21FN2O3S/c1-29(27,28)25(17-12-10-16(23)11-13-17)15-18(26)14-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-13,18,26H,14-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.305 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -5.21581	SlogP: 4.0271	Reactive groups: 0

Topological Properties
Globularity: 0.125931	Sterimol/B1: 2.49735	Sterimol/B2: 2.82722	Sterimol/B3: 5.0056
Sterimol/B4: 9.11537	Sterimol/L: 14.0789

Surface and Volume Properties
Accessible surface: 619.23	Positive charged surface: 305.157	Negative charged surface: 302.961	Volume: 374.625
Hydrophobic surface: 548.466	Hydrophilic surface: 70.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.