MMsINC Database Search


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MMsINC code: MMs02590127

Type: Neutral
Formula: C₂₄H₁₆FN₃OS

SMILES:

s1cc(c2c1ncnc2Nc1ccc(Oc2ccccc2)cc1)-c1ccc(F)cc1

InChI:

InChI=1/C24H16FN3OS/c25-17-8-6-16(7-9-17)21-14-30-24-22(21)23(26-15-27-24)28-18-10-12-20(13-11-18)29-19-4-2-1-3-5-19/h1-15H,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.66 kcal/mol

Physical Properties
Molecular Weight: 413.476 g/mol	logS: -8.98832	SlogP: 7.0333	Reactive groups: 0

Topological Properties
Globularity: 0.0493413	Sterimol/B1: 2.77914	Sterimol/B2: 4.26222	Sterimol/B3: 5.45479
Sterimol/B4: 6.52403	Sterimol/L: 17.5308

Surface and Volume Properties
Accessible surface: 643.48	Positive charged surface: 331.226	Negative charged surface: 307.714	Volume: 374.375
Hydrophobic surface: 580.173	Hydrophilic surface: 63.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.