MMsINC Database Search


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MMsINC code: MMs00014742

Type: Ionized
Formula: C₁₄H₁₁O₂S-

SMILES:

S(Cc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H12O2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/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)=52.0707 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -4.40403	SlogP: 2.6088	Reactive groups: 0

Topological Properties
Globularity: 0.0189069	Sterimol/B1: 2.51678	Sterimol/B2: 3.42493	Sterimol/B3: 4.27627
Sterimol/B4: 4.6992	Sterimol/L: 14.4743

Surface and Volume Properties
Accessible surface: 454.152	Positive charged surface: 215.464	Negative charged surface: 238.688	Volume: 232.75
Hydrophobic surface: 352.349	Hydrophilic surface: 101.803

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:

MMs00014741
ACROSORGANICS-ZINC02575238