MMsINC Database Search


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MMsINC code: MMs01573675

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C16H22N2O5S/c1-11(15(19)18-13-7-3-4-8-13)23-16(20)12-6-5-9-14(10-12)24(21,22)17-2/h5-6,9-11,13,17H,3-4,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.359 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -3.06029	SlogP: 1.1988	Reactive groups: 0

Topological Properties
Globularity: 0.0520094	Sterimol/B1: 2.09535	Sterimol/B2: 2.50533	Sterimol/B3: 5.59083
Sterimol/B4: 6.54672	Sterimol/L: 18.4072

Surface and Volume Properties
Accessible surface: 625.729	Positive charged surface: 399.872	Negative charged surface: 225.857	Volume: 322
Hydrophobic surface: 447.656	Hydrophilic surface: 178.073

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.