MMsINC Database Search


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MMsINC code: MMs02353215

Type: Neutral
Formula: C₁₃H₁₀N₂O₃S

SMILES:

S(O)(=O)(=O)n1nc2c(cccc2)c1-c1ccccc1

InChI:

InChI=1/C13H10N2O3S/c16-19(17,18)15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14-15/h1-9H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.137 kcal/mol

Physical Properties
Molecular Weight: 274.3 g/mol	logS: -4.08926	SlogP: 1.7885	Reactive groups: 0

Topological Properties
Globularity: 0.086409	Sterimol/B1: 2.82201	Sterimol/B2: 3.10083	Sterimol/B3: 3.14715
Sterimol/B4: 7.71808	Sterimol/L: 12.7286

Surface and Volume Properties
Accessible surface: 452.964	Positive charged surface: 211.106	Negative charged surface: 237.456	Volume: 232.625
Hydrophobic surface: 311.737	Hydrophilic surface: 141.227

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02353216
NCID-ZINC01730236