MMsINC Database Search


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MMsINC code: MMs03913003

Type: Neutral
Formula: C₁₃H₁₀O₃S

SMILES:

s1c(ccc1CC(O)=O)C(=O)c1ccccc1

InChI:

InChI=1/C13H10O3S/c14-12(15)8-10-6-7-11(17-10)13(16)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9754 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.44815	SlogP: 2.60617	Reactive groups: 0

Topological Properties
Globularity: 0.0354757	Sterimol/B1: 2.81749	Sterimol/B2: 3.07716	Sterimol/B3: 3.20036
Sterimol/B4: 6.21494	Sterimol/L: 14.0773

Surface and Volume Properties
Accessible surface: 449.772	Positive charged surface: 228.832	Negative charged surface: 220.941	Volume: 223.25
Hydrophobic surface: 317.322	Hydrophilic surface: 132.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03913004
SIAL-ZINC00409431