MMsINC Database Search


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MMsINC code: MMs00832014

Type: Ionized
Formula: C₁₅H₂₀NO₅S-

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C15H21NO5S/c1-21-13-6-8-14(9-7-13)22(19,20)16-10-11-2-4-12(5-3-11)15(17)18/h6-9,11-12,16H,2-5,10H2,1H3,(H,17,18)/p-1/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5815 kcal/mol

Physical Properties
Molecular Weight: 326.393 g/mol	logS: -2.31826	SlogP: 0.5298	Reactive groups: 0

Topological Properties
Globularity: 0.111802	Sterimol/B1: 2.73975	Sterimol/B2: 3.89475	Sterimol/B3: 4.16573
Sterimol/B4: 7.86968	Sterimol/L: 15.4636

Surface and Volume Properties
Accessible surface: 556.807	Positive charged surface: 343.339	Negative charged surface: 213.468	Volume: 295.125
Hydrophobic surface: 389.981	Hydrophilic surface: 166.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00832013
CHEMDIV-ZINC00091180