MMsINC Database Search


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MMsINC code: MMs00066994

Type: Ionized
Formula: C₁₃H₁₁O₃S-

SMILES:

S(Cc1ccc(cc1)C(=O)[O-])Cc1occc1

InChI:

InChI=1/C13H12O3S/c14-13(15)11-5-3-10(4-6-11)8-17-9-12-2-1-7-16-12/h1-7H,8-9H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.645 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -4.09964	SlogP: 2.6093	Reactive groups: 0

Topological Properties
Globularity: 0.0645866	Sterimol/B1: 2.10039	Sterimol/B2: 3.18357	Sterimol/B3: 4.12796
Sterimol/B4: 4.56369	Sterimol/L: 15.7227

Surface and Volume Properties
Accessible surface: 476.595	Positive charged surface: 224.643	Negative charged surface: 251.952	Volume: 229.5
Hydrophobic surface: 336.131	Hydrophilic surface: 140.464

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:

MMs00066993
ASINEX-ZINC00060974