MMsINC Database Search


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MMsINC code: MMs02794596

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1ncnc(c1)C

InChI:

InChI=1/C15H13N3OS/c1-10-6-15(18-9-17-10)20-8-14(19)12-7-16-13-5-3-2-4-11(12)13/h2-7,9,16H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7701 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -4.32294	SlogP: 3.24132	Reactive groups: 0

Topological Properties
Globularity: 0.00459676	Sterimol/B1: 2.37825	Sterimol/B2: 2.51202	Sterimol/B3: 3.44481
Sterimol/B4: 4.98525	Sterimol/L: 17.9001

Surface and Volume Properties
Accessible surface: 523.073	Positive charged surface: 300.412	Negative charged surface: 216.85	Volume: 266.25
Hydrophobic surface: 356.421	Hydrophilic surface: 166.652

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.