MMsINC Database Search


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MMsINC code: MMs01228501

Type: Ionized
Formula: C₁₃H₉O₂S-

SMILES:

s1cccc1/C(=C/c1ccccc1)/C(=O)[O-]

InChI:

InChI=1/C13H10O2S/c14-13(15)11(12-7-4-8-16-12)9-10-5-2-1-3-6-10/h1-9H,(H,14,15)/p-1/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8032 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.70471	SlogP: 2.0386	Reactive groups: 0

Topological Properties
Globularity: 0.0445659	Sterimol/B1: 2.58102	Sterimol/B2: 3.86987	Sterimol/B3: 4.28227
Sterimol/B4: 4.31328	Sterimol/L: 13.8555

Surface and Volume Properties
Accessible surface: 437.58	Positive charged surface: 179.998	Negative charged surface: 257.582	Volume: 216.125
Hydrophobic surface: 366.116	Hydrophilic surface: 71.464

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:

MMs01228500
ENAMINE-ZINC00336235