MMsINC Database Search


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MMsINC code: MMs02283142

Type: Ionized
Formula: C₁₂H₁₇O₃S-

SMILES:

S(=O)(=O)([O-])CCCCCCc1ccccc1

InChI:

InChI=1/C12H18O3S/c13-16(14,15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1745 kcal/mol

Physical Properties
Molecular Weight: 241.331 g/mol	logS: -3.25941	SlogP: 2.33467	Reactive groups: 0

Topological Properties
Globularity: 0.0530755	Sterimol/B1: 2.37499	Sterimol/B2: 3.63955	Sterimol/B3: 3.64393
Sterimol/B4: 3.95989	Sterimol/L: 16.7551

Surface and Volume Properties
Accessible surface: 486.706	Positive charged surface: 267.572	Negative charged surface: 219.135	Volume: 232.5
Hydrophobic surface: 370.975	Hydrophilic surface: 115.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02283141
NCID-ZINC01641128