MMsINC Database Search


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MMsINC code: MMs01642939

Type: Neutral
Formula: C₁₂H₁₂N₂O₆S

SMILES:

S1(=O)(=O)N(CC(=O)NCC(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C12H12N2O6S/c1-20-11(16)6-13-10(15)7-14-12(17)8-4-2-3-5-9(8)21(14,18)19/h2-5H,6-7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1612 kcal/mol

Physical Properties
Molecular Weight: 312.302 g/mol	logS: -2.40721	SlogP: -0.8797	Reactive groups: 1

Topological Properties
Globularity: 0.0453463	Sterimol/B1: 2.59285	Sterimol/B2: 3.75775	Sterimol/B3: 4.07656
Sterimol/B4: 4.69105	Sterimol/L: 17.6589

Surface and Volume Properties
Accessible surface: 519.897	Positive charged surface: 303.725	Negative charged surface: 216.172	Volume: 253.625
Hydrophobic surface: 321.623	Hydrophilic surface: 198.274

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.