MMsINC Database Search


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MMsINC code: MMs02478357

Type: Ionized
Formula: C₁₃H₉O₂S-

SMILES:

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

InChI:

InChI=1/C13H10O2S/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-9H,(H,14,15)/p-1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4245 kcal/mol

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

Topological Properties
Globularity: 0.175623	Sterimol/B1: 2.37358	Sterimol/B2: 3.41163	Sterimol/B3: 3.4338
Sterimol/B4: 7.61618	Sterimol/L: 11.3129

Surface and Volume Properties
Accessible surface: 424.006	Positive charged surface: 179.487	Negative charged surface: 244.519	Volume: 214.375
Hydrophobic surface: 341.568	Hydrophilic surface: 82.438

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

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Parent related molecule:

MMs02478356
NCID-ZINC05584379