MMsINC Database Search


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MMsINC code: MMs01682263

Type: Neutral
Formula: C₁₈H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(OCC(=O)NC2CCCC2)=O)c(O)cc1

InChI:

InChI=1/C18H24N2O6S/c21-16-8-7-14(27(24,25)20-9-3-4-10-20)11-15(16)18(23)26-12-17(22)19-13-5-1-2-6-13/h7-8,11,13,21H,1-6,9-10,12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3983 kcal/mol

Physical Properties
Molecular Weight: 396.464 g/mol	logS: -2.99909	SlogP: 1.3923	Reactive groups: 0

Topological Properties
Globularity: 0.0509677	Sterimol/B1: 3.92651	Sterimol/B2: 3.96434	Sterimol/B3: 4.36162
Sterimol/B4: 7.82514	Sterimol/L: 17.5078

Surface and Volume Properties
Accessible surface: 669.192	Positive charged surface: 457.345	Negative charged surface: 211.847	Volume: 354.625
Hydrophobic surface: 491.67	Hydrophilic surface: 177.522

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.