MMsINC Database Search


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MMsINC code: MMs02066506

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1c1ccc(OC)cc1)c1ccc(F)cc1

InChI:

InChI=1/C20H19FN2O3S/c1-26-17-8-4-15(5-9-17)20-19-3-2-12-22(19)13-14-23(20)27(24,25)18-10-6-16(21)7-11-18/h2-12,20H,13-14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7401 kcal/mol

Physical Properties
Molecular Weight: 386.447 g/mol	logS: -3.81859	SlogP: 3.7916	Reactive groups: 0

Topological Properties
Globularity: 0.153349	Sterimol/B1: 2.46232	Sterimol/B2: 3.25457	Sterimol/B3: 4.63143
Sterimol/B4: 10.3629	Sterimol/L: 14.0164

Surface and Volume Properties
Accessible surface: 578.682	Positive charged surface: 353.884	Negative charged surface: 224.798	Volume: 342.625
Hydrophobic surface: 512.361	Hydrophilic surface: 66.321

Pharmacophoric Properties
Hydrogen bond donors: 0	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.