MMsINC Database Search


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MMsINC code: MMs02555466

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S₃

SMILES:

s1cccc1S(=O)(=O)Nc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C13H12N2O3S3/c1-2-18-9-5-6-10-11(8-9)20-13(14-10)15-21(16,17)12-4-3-7-19-12/h3-8H,2H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2192 kcal/mol

Physical Properties
Molecular Weight: 340.448 g/mol	logS: -4.67617	SlogP: 3.5573	Reactive groups: 0

Topological Properties
Globularity: 0.0490352	Sterimol/B1: 2.96405	Sterimol/B2: 4.37082	Sterimol/B3: 4.73963
Sterimol/B4: 5.34843	Sterimol/L: 15.7609

Surface and Volume Properties
Accessible surface: 533.867	Positive charged surface: 261.223	Negative charged surface: 272.644	Volume: 278.375
Hydrophobic surface: 398.185	Hydrophilic surface: 135.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.