MMsINC Database Search


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MMsINC code: MMs00832016

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H19NO4S/c16-14(17)12-8-6-11(7-9-12)10-15-20(18,19)13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2,(H,16,17)/p-1/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.15443 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.26788	SlogP: 0.5212	Reactive groups: 0

Topological Properties
Globularity: 0.161776	Sterimol/B1: 2.74314	Sterimol/B2: 3.62945	Sterimol/B3: 3.98608
Sterimol/B4: 6.54251	Sterimol/L: 13.4463

Surface and Volume Properties
Accessible surface: 507.452	Positive charged surface: 282.182	Negative charged surface: 225.27	Volume: 268.875
Hydrophobic surface: 353.775	Hydrophilic surface: 153.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00832015
CHEMDIV-ZINC00091184