MMsINC Database Search


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MMsINC code: MMs01977512

Type: Neutral
Formula: C₁₉H₁₇N₃OS

SMILES:

S(Cc1cc(ccc1)C)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C

InChI:

InChI=1/C19H17N3OS/c1-12-6-5-7-13(10-12)11-24-19-21-16-14-8-3-4-9-15(14)20-17(16)18(23)22(19)2/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2135 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -5.81794	SlogP: 4.74922	Reactive groups: 0

Topological Properties
Globularity: 0.0652223	Sterimol/B1: 2.31541	Sterimol/B2: 4.81637	Sterimol/B3: 6.07977
Sterimol/B4: 7.05312	Sterimol/L: 16.8343

Surface and Volume Properties
Accessible surface: 589.617	Positive charged surface: 352.187	Negative charged surface: 232.264	Volume: 320.875
Hydrophobic surface: 484.233	Hydrophilic surface: 105.384

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.