MMsINC Database Search


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MMsINC code: MMs00223414

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃S

SMILES:

S(CC(=O)Nc1ccccc1F)c1nc2cc(OC)c(OC)cc2cc1C

InChI:

InChI=1/C20H19FN2O3S/c1-12-8-13-9-17(25-2)18(26-3)10-16(13)23-20(12)27-11-19(24)22-15-7-5-4-6-14(15)21/h4-10H,11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.577 kcal/mol

Physical Properties
Molecular Weight: 386.447 g/mol	logS: -5.85872	SlogP: 4.43032	Reactive groups: 0

Topological Properties
Globularity: 0.0118076	Sterimol/B1: 2.0615	Sterimol/B2: 2.52666	Sterimol/B3: 2.90952
Sterimol/B4: 10.5478	Sterimol/L: 20.5074

Surface and Volume Properties
Accessible surface: 654.609	Positive charged surface: 427.75	Negative charged surface: 221.267	Volume: 352.625
Hydrophobic surface: 554.159	Hydrophilic surface: 100.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.