MMsINC Database Search


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MMsINC code: MMs01437722

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)N)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18N2O6S/c1-2-24-12-7-9-13(10-8-12)26(22,23)19-15-6-4-3-5-14(15)17(21)25-11-16(18)20/h3-10,19H,2,11H2,1H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6074 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -4.0846	SlogP: 1.5282	Reactive groups: 0

Topological Properties
Globularity: 0.204244	Sterimol/B1: 2.42222	Sterimol/B2: 4.21215	Sterimol/B3: 6.46029
Sterimol/B4: 8.15655	Sterimol/L: 16.037

Surface and Volume Properties
Accessible surface: 617.759	Positive charged surface: 370.561	Negative charged surface: 247.198	Volume: 328.875
Hydrophobic surface: 377.509	Hydrophilic surface: 240.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.