MMsINC Database Search


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MMsINC code: MMs00213645

Type: Neutral
Formula: C₁₉H₁₄FN₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)c1ccc(F)cc1

InChI:

InChI=1/C19H14FN3O2S/c20-15-7-9-17(10-8-15)26(24,25)22-16-5-3-4-14(12-16)18-13-23-11-2-1-6-19(23)21-18/h1-13,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8323 kcal/mol

Physical Properties
Molecular Weight: 367.404 g/mol	logS: -4.96772	SlogP: 3.9875	Reactive groups: 0

Topological Properties
Globularity: 0.122206	Sterimol/B1: 3.54783	Sterimol/B2: 3.74441	Sterimol/B3: 5.17138
Sterimol/B4: 7.08845	Sterimol/L: 15.367

Surface and Volume Properties
Accessible surface: 587.993	Positive charged surface: 281.892	Negative charged surface: 306.101	Volume: 318.875
Hydrophobic surface: 479.243	Hydrophilic surface: 108.75

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.