MMsINC Database Search


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MMsINC code: MMs01036932

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(N1CCCCCCC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H19NO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-4-2-1-3-5-11-15/h6-9H,1-5,10-11H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6814 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.99943	SlogP: 1.0049	Reactive groups: 0

Topological Properties
Globularity: 0.103997	Sterimol/B1: 2.92513	Sterimol/B2: 3.557	Sterimol/B3: 4.21067
Sterimol/B4: 5.45207	Sterimol/L: 14.4199

Surface and Volume Properties
Accessible surface: 484.984	Positive charged surface: 278.219	Negative charged surface: 206.765	Volume: 268.875
Hydrophobic surface: 340.602	Hydrophilic surface: 144.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01036931
CHEMDIV-ZINC06809374