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MMsINC code: MMs02219812

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(O)(=O)(=O)C(Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C12H12N2O3S/c15-18(16,17)12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11/h1-9,12H,(H,13,14)(H,15,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5527 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -1.90364	SlogP: 1.6099	Reactive groups: 0

Topological Properties
Globularity: 0.184236	Sterimol/B1: 2.17633	Sterimol/B2: 3.47136	Sterimol/B3: 3.93617
Sterimol/B4: 6.14806	Sterimol/L: 13.5563

Surface and Volume Properties
Accessible surface: 458.991	Positive charged surface: 249.786	Negative charged surface: 209.204	Volume: 231.625
Hydrophobic surface: 323.031	Hydrophilic surface: 135.96

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02219813
NCID-ZINC01556341