MMsINC Database Search


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MMsINC code: MMs02594563

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N=C1N(C)c1ccccc1

InChI:

InChI=1/C19H15N3OS/c1-22(14-7-3-2-4-8-14)19-21-18(23)17(24-19)11-13-12-20-16-10-6-5-9-15(13)16/h2-12,20H,1H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5461 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -5.1932	SlogP: 4.2746	Reactive groups: 0

Topological Properties
Globularity: 0.0326358	Sterimol/B1: 1.969	Sterimol/B2: 3.28427	Sterimol/B3: 4.05503
Sterimol/B4: 7.10521	Sterimol/L: 18.7087

Surface and Volume Properties
Accessible surface: 580.352	Positive charged surface: 317.865	Negative charged surface: 256.613	Volume: 316.75
Hydrophobic surface: 455.069	Hydrophilic surface: 125.283

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.