MMsINC Database Search


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MMsINC code: MMs00595126

Type: Neutral
Formula: C₁₉H₁₃N₃OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1cccnc1

InChI:

InChI=1/C19H13N3OS/c23-19(21-13-5-3-9-20-12-13)15-11-17(18-8-4-10-24-18)22-16-7-2-1-6-14(15)16/h1-12H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.736 kcal/mol

Physical Properties
Molecular Weight: 331.399 g/mol	logS: -4.703	SlogP: 4.6106	Reactive groups: 0

Topological Properties
Globularity: 0.0116227	Sterimol/B1: 2.55141	Sterimol/B2: 2.58765	Sterimol/B3: 2.85137
Sterimol/B4: 10.548	Sterimol/L: 16.2989

Surface and Volume Properties
Accessible surface: 564.685	Positive charged surface: 302.589	Negative charged surface: 256.56	Volume: 305.25
Hydrophobic surface: 500.314	Hydrophilic surface: 64.371

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.