MMsINC Database Search


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MMsINC code: MMs01310858

Type: Neutral
Formula: C₁₆H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)NCC(OC)=O

InChI:

InChI=1/C16H22N2O6S/c1-11-9-18(10-12(2)24-11)25(21,22)14-6-4-5-13(7-14)16(20)17-8-15(19)23-3/h4-7,11-12H,8-10H2,1-3H3,(H,17,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8373 kcal/mol

Physical Properties
Molecular Weight: 370.426 g/mol	logS: -2.79864	SlogP: 0.3873	Reactive groups: 1

Topological Properties
Globularity: 0.104543	Sterimol/B1: 3.04456	Sterimol/B2: 3.94387	Sterimol/B3: 5.82512
Sterimol/B4: 6.63181	Sterimol/L: 18.1411

Surface and Volume Properties
Accessible surface: 591.152	Positive charged surface: 392.785	Negative charged surface: 198.367	Volume: 329.125
Hydrophobic surface: 398.858	Hydrophilic surface: 192.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.