MMsINC Database Search


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MMsINC code: MMs02183868

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NCc2ccccc2O)cc1

InChI:

InChI=1/C13H14N2O3S/c14-19(17,18)12-7-5-11(6-8-12)15-9-10-3-1-2-4-13(10)16/h1-8,15-16H,9H2,(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3628 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -2.8139	SlogP: 1.9181	Reactive groups: 0

Topological Properties
Globularity: 0.0632751	Sterimol/B1: 2.50262	Sterimol/B2: 2.67041	Sterimol/B3: 4.19449
Sterimol/B4: 5.03363	Sterimol/L: 16.2291

Surface and Volume Properties
Accessible surface: 497.188	Positive charged surface: 268.987	Negative charged surface: 228.201	Volume: 245.875
Hydrophobic surface: 309.78	Hydrophilic surface: 187.408

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02183869
MDPI-ZINC03852428