MMsINC Database Search


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MMsINC code: MMs01388687

Type: Ionized
Formula: C₁₅H₂₀NO₅S-

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)/p-1/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9019 kcal/mol

Physical Properties
Molecular Weight: 326.393 g/mol	logS: -3.176	SlogP: 0.9157	Reactive groups: 0

Topological Properties
Globularity: 0.205639	Sterimol/B1: 3.87996	Sterimol/B2: 4.1601	Sterimol/B3: 4.84368
Sterimol/B4: 6.91982	Sterimol/L: 13.3205

Surface and Volume Properties
Accessible surface: 528.862	Positive charged surface: 329.448	Negative charged surface: 199.414	Volume: 294.625
Hydrophobic surface: 360.494	Hydrophilic surface: 168.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01388686
ENAMINE-ZINC03349533