MMsINC Database Search


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MMsINC code: MMs00262337

Type: Neutral
Formula: C₁₅H₁₄N₃OS+

SMILES:

s1c2c(nc1NC(=O)C[n+]1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.333 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.44011	SlogP: 2.79732	Reactive groups: 0

Topological Properties
Globularity: 0.0655192	Sterimol/B1: 2.21934	Sterimol/B2: 2.52926	Sterimol/B3: 5.68489
Sterimol/B4: 5.74522	Sterimol/L: 16.458

Surface and Volume Properties
Accessible surface: 524.593	Positive charged surface: 326.321	Negative charged surface: 198.272	Volume: 266.5
Hydrophobic surface: 418.337	Hydrophilic surface: 106.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.