MMsINC Database Search


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MMsINC code: MMs01505127

Type: Neutral
Formula: C₁₇H₂₃NO₅S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(OCC(=O)NC1CCCCCC1)=O

InChI:

InChI=1/C17H23NO5S/c1-24(21,22)15-10-8-13(9-11-15)17(20)23-12-16(19)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0184 kcal/mol

Physical Properties
Molecular Weight: 353.439 g/mol	logS: -4.06623	SlogP: 2.0859	Reactive groups: 0

Topological Properties
Globularity: 0.0308743	Sterimol/B1: 2.50111	Sterimol/B2: 2.65207	Sterimol/B3: 4.35528
Sterimol/B4: 6.28987	Sterimol/L: 19.3765

Surface and Volume Properties
Accessible surface: 610.719	Positive charged surface: 381.133	Negative charged surface: 229.587	Volume: 324.875
Hydrophobic surface: 462.918	Hydrophilic surface: 147.801

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.