MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00131573

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H19NO4S/c1-2-12-5-3-4-10-15(12)20(18,19)13-8-6-11(7-9-13)14(16)17/h6-9,12H,2-5,10H2,1H3,(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6943 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.81142	SlogP: 1.0033	Reactive groups: 0

Topological Properties
Globularity: 0.253399	Sterimol/B1: 2.42442	Sterimol/B2: 3.93438	Sterimol/B3: 5.20854
Sterimol/B4: 6.83575	Sterimol/L: 13.4735

Surface and Volume Properties
Accessible surface: 479.702	Positive charged surface: 272.679	Negative charged surface: 207.023	Volume: 270.25
Hydrophobic surface: 311.683	Hydrophilic surface: 168.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00131572
ASINEX-ZINC00416480