MMsINC Database Search


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MMsINC code: MMs03010987

Type: Neutral
Formula: C₁₃H₁₂N₂OS₂

SMILES:

S(CC(=O)CSc1ncccc1)c1ncccc1

InChI:

InChI=1/C13H12N2OS2/c16-11(9-17-12-5-1-3-7-14-12)10-18-13-6-2-4-8-15-13/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7062 kcal/mol

Physical Properties
Molecular Weight: 276.384 g/mol	logS: -3.65961	SlogP: 2.9301	Reactive groups: 1

Topological Properties
Globularity: 0.00466211	Sterimol/B1: 2.37371	Sterimol/B2: 2.37684	Sterimol/B3: 3.84695
Sterimol/B4: 4.41562	Sterimol/L: 17.9248

Surface and Volume Properties
Accessible surface: 517.599	Positive charged surface: 311.906	Negative charged surface: 205.693	Volume: 256.125
Hydrophobic surface: 397.462	Hydrophilic surface: 120.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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.