MMsINC Database Search


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MMsINC code: MMs01940032

Type: Ionized
Formula: C₁₃H₁₇O₂S-

SMILES:

s1c2CCCCCc2cc1CCCC(=O)[O-]

InChI:

InChI=1/C13H18O2S/c14-13(15)8-4-6-11-9-10-5-2-1-3-7-12(10)16-11/h9H,1-8H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5149 kcal/mol

Physical Properties
Molecular Weight: 237.343 g/mol	logS: -3.17059	SlogP: 2.08951	Reactive groups: 0

Topological Properties
Globularity: 0.0605881	Sterimol/B1: 2.93154	Sterimol/B2: 3.16615	Sterimol/B3: 4.07526
Sterimol/B4: 5.01552	Sterimol/L: 15.656

Surface and Volume Properties
Accessible surface: 463.888	Positive charged surface: 310.515	Negative charged surface: 153.373	Volume: 234.375
Hydrophobic surface: 365.636	Hydrophilic surface: 98.252

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

MMs01940031
IBS-ZINC05341652