MMsINC Database Search


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MMsINC code: MMs00656404

Type: Neutral
Formula: C₁₉H₁₇N₃OS

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccccc1C)c1ncccn1

InChI:

InChI=1/C19H17N3OS/c1-14-5-2-3-6-17(14)22-18(23)16-9-7-15(8-10-16)13-24-19-20-11-4-12-21-19/h2-12H,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2842 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -5.80924	SlogP: 4.59602	Reactive groups: 0

Topological Properties
Globularity: 0.0197202	Sterimol/B1: 2.12319	Sterimol/B2: 3.19045	Sterimol/B3: 3.569
Sterimol/B4: 6.63911	Sterimol/L: 20.722

Surface and Volume Properties
Accessible surface: 609.102	Positive charged surface: 367.473	Negative charged surface: 241.629	Volume: 322.875
Hydrophobic surface: 512.83	Hydrophilic surface: 96.272

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.