MMsINC Database Search


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MMsINC code: MMs02147174

Type: Ionized
Formula: C₁₃H₉O₂S-

SMILES:

s1cccc1\C=C\c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H10O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-9H,(H,14,15)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1506 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.66868	SlogP: 2.282	Reactive groups: 0

Topological Properties
Globularity: 0.068108	Sterimol/B1: 2.49691	Sterimol/B2: 3.34131	Sterimol/B3: 3.72855
Sterimol/B4: 6.46473	Sterimol/L: 13.7021

Surface and Volume Properties
Accessible surface: 440.954	Positive charged surface: 184.828	Negative charged surface: 256.126	Volume: 214.375
Hydrophobic surface: 358.609	Hydrophilic surface: 82.345

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:

MMs02147173
MAYBRIDGE-ZINC00173532