MMsINC Database Search


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MMsINC code: MMs00501709

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2483 kcal/mol

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

Topological Properties
Globularity: 0.0977157	Sterimol/B1: 3.33644	Sterimol/B2: 3.81364	Sterimol/B3: 3.87711
Sterimol/B4: 6.37046	Sterimol/L: 14.2007

Surface and Volume Properties
Accessible surface: 487.201	Positive charged surface: 313.223	Negative charged surface: 173.978	Volume: 249.875
Hydrophobic surface: 356.379	Hydrophilic surface: 130.822

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.