MMsINC Database Search


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MMsINC code: MMs00899437

Type: Neutral
Formula: C₁₇H₂₇NO₄S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CCC(=O)NCCCOC(C)C

InChI:

InChI=1/C17H27NO4S/c1-14(2)22-11-4-10-18-17(19)9-12-23(20,21)13-16-7-5-15(3)6-8-16/h5-8,14H,4,9-13H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0835 kcal/mol

Physical Properties
Molecular Weight: 341.472 g/mol	logS: -2.99685	SlogP: 2.49762	Reactive groups: 0

Topological Properties
Globularity: 0.0208979	Sterimol/B1: 2.36889	Sterimol/B2: 3.37011	Sterimol/B3: 3.98127
Sterimol/B4: 4.43353	Sterimol/L: 23.5616

Surface and Volume Properties
Accessible surface: 671.954	Positive charged surface: 450.81	Negative charged surface: 221.144	Volume: 335.375
Hydrophobic surface: 526.032	Hydrophilic surface: 145.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.