MMsINC Database Search


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MMsINC code: MMs00043446

Type: Ionized
Formula: C₁₄H₁₁O₂S-

SMILES:

S(c1ccccc1CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H12O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3555 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.52146	SlogP: 2.13017	Reactive groups: 0

Topological Properties
Globularity: 0.149858	Sterimol/B1: 2.68474	Sterimol/B2: 4.58306	Sterimol/B3: 4.9289
Sterimol/B4: 5.38109	Sterimol/L: 11.8023

Surface and Volume Properties
Accessible surface: 442.196	Positive charged surface: 207.743	Negative charged surface: 234.454	Volume: 235.25
Hydrophobic surface: 340.239	Hydrophilic surface: 101.957

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:

MMs00043445
APOLLO-ZINC00136344