MMsINC Database Search


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MMsINC code: MMs02168430

Type: Neutral
Formula: C₁₄H₁₂O₃S

SMILES:

s1cccc1C(=O)CC(C(O)=O)c1ccccc1

InChI:

InChI=1/C14H12O3S/c15-12(13-7-4-8-18-13)9-11(14(16)17)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6174 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.07815	SlogP: 3.1893	Reactive groups: 0

Topological Properties
Globularity: 0.0959767	Sterimol/B1: 3.04804	Sterimol/B2: 3.47964	Sterimol/B3: 3.70912
Sterimol/B4: 5.8496	Sterimol/L: 14.6423

Surface and Volume Properties
Accessible surface: 468.567	Positive charged surface: 234.91	Negative charged surface: 233.657	Volume: 237.75
Hydrophobic surface: 371.993	Hydrophilic surface: 96.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02168431
MAYBRIDGE-ZINC04336130