MMsINC Database Search


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MMsINC code: MMs03516093

Type: Neutral
Formula: C₁₇H₂₁NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C\c2ccc(OC)cc2)C)CC1

InChI:

InChI=1/C17H21NO6S/c1-18(14-9-10-25(21,22)12-14)16(19)11-24-17(20)8-5-13-3-6-15(23-2)7-4-13/h3-8,14H,9-12H2,1-2H3/b8-5+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1837 kcal/mol

Physical Properties
Molecular Weight: 367.422 g/mol	logS: -2.85117	SlogP: 0.8971	Reactive groups: 0

Topological Properties
Globularity: 0.020187	Sterimol/B1: 2.56751	Sterimol/B2: 3.54802	Sterimol/B3: 3.62132
Sterimol/B4: 5.82921	Sterimol/L: 21.2187

Surface and Volume Properties
Accessible surface: 633.346	Positive charged surface: 383.82	Negative charged surface: 249.526	Volume: 330.125
Hydrophobic surface: 472.646	Hydrophilic surface: 160.7

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.