MMsINC Database Search


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MMsINC code: MMs01299450

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H19NO4S/c1-10-6-11(2)9-15(8-10)20(18,19)13-5-3-4-12(7-13)14(16)17/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,16,17)/p-1/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1413 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.68598	SlogP: 0.7167	Reactive groups: 0

Topological Properties
Globularity: 0.181291	Sterimol/B1: 2.48225	Sterimol/B2: 2.49137	Sterimol/B3: 5.89555
Sterimol/B4: 7.20994	Sterimol/L: 12.6269

Surface and Volume Properties
Accessible surface: 503.336	Positive charged surface: 278.71	Negative charged surface: 224.626	Volume: 270.25
Hydrophobic surface: 308.741	Hydrophilic surface: 194.595

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01299449
ENAMINE-ZINC03186070