MMsINC Database Search


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MMsINC code: MMs01345439

Type: Neutral
Formula: C₁₈H₁₆N₂O₆S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C18H16N2O6S/c1-19-27(24,25)13-6-4-5-12(11-13)18(23)26-10-9-20-16(21)14-7-2-3-8-15(14)17(20)22/h2-8,11,19H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0187 kcal/mol

Physical Properties
Molecular Weight: 388.4 g/mol	logS: -3.94878	SlogP: 1.0477	Reactive groups: 0

Topological Properties
Globularity: 0.0629295	Sterimol/B1: 3.83535	Sterimol/B2: 4.04882	Sterimol/B3: 4.13978
Sterimol/B4: 6.00358	Sterimol/L: 17.0395

Surface and Volume Properties
Accessible surface: 614.233	Positive charged surface: 358.304	Negative charged surface: 255.928	Volume: 331.25
Hydrophobic surface: 424.32	Hydrophilic surface: 189.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.