MMsINC Database Search


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MMsINC code: MMs02644908

Type: Neutral
Formula: C₁₅H₁₃N₃OS₂

SMILES:

s1c2c(nc1SCC(=O)Nc1nccc(c1)C)cccc2

InChI:

InChI=1/C15H13N3OS2/c1-10-6-7-16-13(8-10)18-14(19)9-20-15-17-11-4-2-3-5-12(11)21-15/h2-8H,9H2,1H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.798 kcal/mol

Physical Properties
Molecular Weight: 315.421 g/mol	logS: -5.2166	SlogP: 3.73052	Reactive groups: 0

Topological Properties
Globularity: 0.00368848	Sterimol/B1: 2.5272	Sterimol/B2: 2.60941	Sterimol/B3: 2.7373
Sterimol/B4: 5.79945	Sterimol/L: 19.3735

Surface and Volume Properties
Accessible surface: 556.354	Positive charged surface: 315.565	Negative charged surface: 240.789	Volume: 284.875
Hydrophobic surface: 423.68	Hydrophilic surface: 132.674

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.