MMsINC Database Search


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MMsINC code: MMs03309196

Type: Neutral
Formula: C₁₄H₁₈O₃S

SMILES:

S(CC(=O)c1ccc(O)cc1O)C1CCCCC1

InChI:

InChI=1/C14H18O3S/c15-10-6-7-12(13(16)8-10)14(17)9-18-11-4-2-1-3-5-11/h6-8,11,15-16H,1-5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0924 kcal/mol

Physical Properties
Molecular Weight: 266.361 g/mol	logS: -3.42891	SlogP: 3.3464	Reactive groups: 0

Topological Properties
Globularity: 0.0372183	Sterimol/B1: 2.55645	Sterimol/B2: 2.93083	Sterimol/B3: 3.37876
Sterimol/B4: 5.87881	Sterimol/L: 15.7272

Surface and Volume Properties
Accessible surface: 499.877	Positive charged surface: 334.125	Negative charged surface: 165.752	Volume: 253.875
Hydrophobic surface: 351.195	Hydrophilic surface: 148.682

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: no related molecules available.