MMsINC Database Search


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MMsINC code: MMs02172504

Type: Ionized
Formula: C₁₃H₁₃O₃S-

SMILES:

S(C(=O)c1ccccc1)C1CCCC1C(=O)[O-]

InChI:

InChI=1/C13H14O3S/c14-12(15)10-7-4-8-11(10)17-13(16)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,15)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2471 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.50455	SlogP: 1.4786	Reactive groups: 0

Topological Properties
Globularity: 0.0492378	Sterimol/B1: 3.10423	Sterimol/B2: 3.38496	Sterimol/B3: 3.98874
Sterimol/B4: 4.16526	Sterimol/L: 13.8537

Surface and Volume Properties
Accessible surface: 457.73	Positive charged surface: 252.302	Negative charged surface: 205.427	Volume: 231.625
Hydrophobic surface: 329.415	Hydrophilic surface: 128.315

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

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:

MMs02172503
MAYBRIDGE-ZINC04375845