MMsINC Database Search


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MMsINC code: MMs01246626

Type: Neutral
Formula: C₂₀H₁₃FN₂OS

SMILES:

s1c2c(nc1-c1cc(\N=C\c3ccc(F)cc3)ccc1O)cccc2

InChI:

InChI=1/C20H13FN2OS/c21-14-7-5-13(6-8-14)12-22-15-9-10-18(24)16(11-15)20-23-17-3-1-2-4-19(17)25-20/h1-12,24H/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.051 kcal/mol

Physical Properties
Molecular Weight: 348.401 g/mol	logS: -6.61342	SlogP: 5.5586	Reactive groups: 0

Topological Properties
Globularity: 0.0163023	Sterimol/B1: 2.79592	Sterimol/B2: 3.1958	Sterimol/B3: 4.2616
Sterimol/B4: 6.21762	Sterimol/L: 19.2977

Surface and Volume Properties
Accessible surface: 601.099	Positive charged surface: 312.95	Negative charged surface: 288.15	Volume: 320.25
Hydrophobic surface: 525.237	Hydrophilic surface: 75.862

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.