MMsINC Database Search


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MMsINC code: MMs01230679

Type: Ionized
Formula: C₁₄H₁₁O₂S-

SMILES:

S(Cc1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H12O2S/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/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)=49.6483 kcal/mol

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

Topological Properties
Globularity: 0.0223912	Sterimol/B1: 2.47902	Sterimol/B2: 3.54542	Sterimol/B3: 3.63478
Sterimol/B4: 3.6652	Sterimol/L: 15.9676

Surface and Volume Properties
Accessible surface: 471.68	Positive charged surface: 217.403	Negative charged surface: 254.276	Volume: 235
Hydrophobic surface: 346.899	Hydrophilic surface: 124.781

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:

MMs01230678
ENAMINE-ZINC00444231