MMsINC Database Search


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MMsINC code: MMs01388686

Type: Neutral
Formula: C₁₅H₂₁NO₅S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C15H21NO5S/c1-10-5-3-4-6-12(10)16-22(19,20)14-9-11(15(17)18)7-8-13(14)21-2/h7-10,12,16H,3-6H2,1-2H3,(H,17,18)/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8839 kcal/mol

Physical Properties
Molecular Weight: 327.401 g/mol	logS: -2.91555	SlogP: 2.2504	Reactive groups: 0

Topological Properties
Globularity: 0.210425	Sterimol/B1: 3.15895	Sterimol/B2: 4.23685	Sterimol/B3: 5.25752
Sterimol/B4: 5.98317	Sterimol/L: 14.3913

Surface and Volume Properties
Accessible surface: 508.662	Positive charged surface: 327.072	Negative charged surface: 181.59	Volume: 292.625
Hydrophobic surface: 328.626	Hydrophilic surface: 180.036

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01388687
ENAMINE-ZINC03349533