MMsINC Database Search


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MMsINC code: MMs02368785

Type: Neutral
Formula: C₁₂H₁₆N₂O₆S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C(OC)=O)C(OC)=O)N(C)C

InChI:

InChI=1/C12H16N2O6S/c1-14(2)21(17,18)13-10-6-8(11(15)19-3)5-9(7-10)12(16)20-4/h5-7,13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4018 kcal/mol

Physical Properties
Molecular Weight: 316.334 g/mol	logS: -1.75919	SlogP: 0.4781	Reactive groups: 0

Topological Properties
Globularity: 0.136852	Sterimol/B1: 2.4711	Sterimol/B2: 5.26912	Sterimol/B3: 5.30686
Sterimol/B4: 6.35321	Sterimol/L: 13.3127

Surface and Volume Properties
Accessible surface: 542.268	Positive charged surface: 404.209	Negative charged surface: 138.059	Volume: 270.25
Hydrophobic surface: 381.138	Hydrophilic surface: 161.13

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.