MMsINC Database Search


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MMsINC code: MMs03478585

Type: Neutral
Formula: C₂₁H₂₀FN₃OS

SMILES:

S=C(Nc1cc(OC)ccc1)N(Cc1cc(F)ccc1)Cc1cccnc1

InChI:

InChI=1/C21H20FN3OS/c1-26-20-9-3-8-19(12-20)24-21(27)25(15-17-6-4-10-23-13-17)14-16-5-2-7-18(22)11-16/h2-13H,14-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.114 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -5.3988	SlogP: 5.1613	Reactive groups: 0

Topological Properties
Globularity: 0.124657	Sterimol/B1: 2.49199	Sterimol/B2: 5.905	Sterimol/B3: 5.98245
Sterimol/B4: 8.33204	Sterimol/L: 15.4007

Surface and Volume Properties
Accessible surface: 630.481	Positive charged surface: 384.876	Negative charged surface: 245.605	Volume: 359.875
Hydrophobic surface: 553.174	Hydrophilic surface: 77.307

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.