MMsINC Database Search


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MMsINC code: MMs00896931

Type: Neutral
Formula: C₂₃H₂₀FN₃OS

SMILES:

S(Cc1cc(F)ccc1)c1nc(NCc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C23H20FN3OS/c1-28-19-11-9-16(10-12-19)14-25-22-20-7-2-3-8-21(20)26-23(27-22)29-15-17-5-4-6-18(24)13-17/h2-13H,14-15H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3108 kcal/mol

Physical Properties
Molecular Weight: 405.497 g/mol	logS: -7.74644	SlogP: 6.2147	Reactive groups: 0

Topological Properties
Globularity: 0.0452833	Sterimol/B1: 3.03183	Sterimol/B2: 3.18416	Sterimol/B3: 4.79197
Sterimol/B4: 8.98574	Sterimol/L: 21.2862

Surface and Volume Properties
Accessible surface: 707.27	Positive charged surface: 415.547	Negative charged surface: 286.789	Volume: 381.5
Hydrophobic surface: 614.768	Hydrophilic surface: 92.502

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.