MMsINC Database Search


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MMsINC code: MMs02366925

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

S(=O)(=O)(NCCCCCC)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H19NO4S/c1-2-3-4-5-9-14-19(17,18)12-8-6-7-11(10-12)13(15)16/h6-8,10,14H,2-5,9H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.39795 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -3.52735	SlogP: 0.9087	Reactive groups: 0

Topological Properties
Globularity: 0.0729402	Sterimol/B1: 3.4389	Sterimol/B2: 4.68193	Sterimol/B3: 4.8993
Sterimol/B4: 5.86631	Sterimol/L: 15.031

Surface and Volume Properties
Accessible surface: 534.522	Positive charged surface: 304.468	Negative charged surface: 230.055	Volume: 265.125
Hydrophobic surface: 335.161	Hydrophilic surface: 199.361

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:

MMs02366924
NCID-ZINC01760397