MMsINC Database Search


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MMsINC code: MMs01257755

Type: Neutral
Formula: C₁₉H₁₇N₃OS

SMILES:

S(CC(=O)Nc1ccccc1Cc1ccccc1)c1ncccn1

InChI:

InChI=1/C19H17N3OS/c23-18(14-24-19-20-11-6-12-21-19)22-17-10-5-4-9-16(17)13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5637 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -5.71024	SlogP: 3.79817	Reactive groups: 0

Topological Properties
Globularity: 0.0677936	Sterimol/B1: 2.23966	Sterimol/B2: 2.32271	Sterimol/B3: 4.79471
Sterimol/B4: 9.35808	Sterimol/L: 15.8921

Surface and Volume Properties
Accessible surface: 592.332	Positive charged surface: 353.467	Negative charged surface: 238.865	Volume: 322.5
Hydrophobic surface: 498.726	Hydrophilic surface: 93.606

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.