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MMsINC code: MMs01649254

Type: Neutral
Formula: C₁₆H₂₀N₂O₇S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)CNC(=O)c2ccccc2OC)CC1

InChI:

InChI=1/C16H20N2O7S/c1-24-13-5-3-2-4-12(13)16(21)17-8-15(20)25-9-14(19)18-11-6-7-26(22,23)10-11/h2-5,11H,6-10H2,1H3,(H,17,21)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.24 kcal/mol

Physical Properties
Molecular Weight: 384.409 g/mol	logS: -2.62391	SlogP: -0.7285	Reactive groups: 1

Topological Properties
Globularity: 0.0155322	Sterimol/B1: 2.56502	Sterimol/B2: 3.17764	Sterimol/B3: 3.94485
Sterimol/B4: 7.23604	Sterimol/L: 20.5939

Surface and Volume Properties
Accessible surface: 655.821	Positive charged surface: 413.664	Negative charged surface: 242.157	Volume: 328
Hydrophobic surface: 442.332	Hydrophilic surface: 213.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.