MMsINC Database Search


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MMsINC code: MMs00177643

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)N1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H20N2O5S/c1-12-2-4-13(5-3-12)24(21,22)18-14(6-7-15(18)19)16(20)17-8-10-23-11-9-17/h2-5,14H,6-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9353 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -2.76858	SlogP: 0.53352	Reactive groups: 0

Topological Properties
Globularity: 0.110872	Sterimol/B1: 2.75593	Sterimol/B2: 3.21284	Sterimol/B3: 4.91653
Sterimol/B4: 6.56293	Sterimol/L: 16.2744

Surface and Volume Properties
Accessible surface: 561.928	Positive charged surface: 354.429	Negative charged surface: 207.5	Volume: 311.125
Hydrophobic surface: 449.111	Hydrophilic surface: 112.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.