MMsINC Database Search


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MMsINC code: MMs03913004

Type: Ionized
Formula: C₁₃H₉O₃S-

SMILES:

s1c(ccc1CC(=O)[O-])C(=O)c1ccccc1

InChI:

InChI=1/C13H10O3S/c14-12(15)8-10-6-7-11(17-10)13(16)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6592 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.7086	SlogP: 1.27147	Reactive groups: 0

Topological Properties
Globularity: 0.0711216	Sterimol/B1: 2.99046	Sterimol/B2: 3.20629	Sterimol/B3: 3.22374
Sterimol/B4: 5.76796	Sterimol/L: 13.6251

Surface and Volume Properties
Accessible surface: 450.691	Positive charged surface: 199.134	Negative charged surface: 251.558	Volume: 221.5
Hydrophobic surface: 324.981	Hydrophilic surface: 125.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03913003
SIAL-ZINC00409431