MMsINC Database Search


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MMsINC code: MMs00493408

Type: Neutral
Formula: C₁₃H₁₂O₃S₂

SMILES:

s1c(C)c(C(O)=O)c(Sc2ccccc2)c1CO

InChI:

InChI=1/C13H12O3S2/c1-8-11(13(15)16)12(10(7-14)17-8)18-9-5-3-2-4-6-9/h2-6,14H,7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9135 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -4.09062	SlogP: 3.66462	Reactive groups: 0

Topological Properties
Globularity: 0.206655	Sterimol/B1: 3.10757	Sterimol/B2: 3.88747	Sterimol/B3: 5.04436
Sterimol/B4: 5.9512	Sterimol/L: 12.744

Surface and Volume Properties
Accessible surface: 472.573	Positive charged surface: 252.293	Negative charged surface: 220.281	Volume: 245.375
Hydrophobic surface: 342.932	Hydrophilic surface: 129.641

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00493409
CHEMBLOCK-ZINC00068046