MMsINC Database Search


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MMsINC code: MMs01670079

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)c2oc3c(c2)cccc3)ccc1

InChI:

InChI=1/C17H16N2O4S/c1-19(2)24(21,22)14-8-5-7-13(11-14)18-17(20)16-10-12-6-3-4-9-15(12)23-16/h3-11H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3568 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.86668	SlogP: 2.9354	Reactive groups: 0

Topological Properties
Globularity: 0.0238815	Sterimol/B1: 2.07388	Sterimol/B2: 3.11668	Sterimol/B3: 4.1796
Sterimol/B4: 7.60433	Sterimol/L: 18.5161

Surface and Volume Properties
Accessible surface: 582.615	Positive charged surface: 350.812	Negative charged surface: 225.562	Volume: 309.125
Hydrophobic surface: 472.474	Hydrophilic surface: 110.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.