MMsINC Database Search


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MMsINC code: MMs02995465

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S₂

SMILES:

S(CC(=O)CSc1[n+]([O-])cccc1)c1[n+]([O-])cccc1

InChI:

InChI=1/C13H12N2O3S2/c16-11(9-19-12-5-1-3-7-14(12)17)10-20-13-6-2-4-8-15(13)18/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.264 kcal/mol

Physical Properties
Molecular Weight: 308.382 g/mol	logS: -4.32619	SlogP: 1.4069	Reactive groups: 1

Topological Properties
Globularity: 0.00987708	Sterimol/B1: 2.097	Sterimol/B2: 2.53182	Sterimol/B3: 2.8787
Sterimol/B4: 5.83697	Sterimol/L: 17.6271

Surface and Volume Properties
Accessible surface: 529.594	Positive charged surface: 228.927	Negative charged surface: 300.667	Volume: 266.375
Hydrophobic surface: 361.948	Hydrophilic surface: 167.646

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.