MMsINC Database Search


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MMsINC code: MMs00852644

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1OCC)c1cccnc1

InChI:

InChI=1/C13H14N2O3S/c1-2-18-13-8-4-3-7-12(13)15-19(16,17)11-6-5-9-14-10-11/h3-10,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9471 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -2.16617	SlogP: 2.2811	Reactive groups: 0

Topological Properties
Globularity: 0.249254	Sterimol/B1: 2.28022	Sterimol/B2: 4.37518	Sterimol/B3: 4.72742
Sterimol/B4: 7.86977	Sterimol/L: 11.81

Surface and Volume Properties
Accessible surface: 485.091	Positive charged surface: 300.045	Negative charged surface: 185.046	Volume: 248.375
Hydrophobic surface: 363.915	Hydrophilic surface: 121.176

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.