MMsINC Database Search


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MMsINC code: MMs02308743

Type: Neutral
Formula: C₁₃H₁₈O₃S

SMILES:

S(Cc1ccc(cc1)CCC(OC)=O)CCO

InChI:

InChI=1/C13H18O3S/c1-16-13(15)7-6-11-2-4-12(5-3-11)10-17-9-8-14/h2-5,14H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8986 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -2.4729	SlogP: 2.28407	Reactive groups: 1

Topological Properties
Globularity: 0.0313848	Sterimol/B1: 2.89277	Sterimol/B2: 3.27619	Sterimol/B3: 3.61824
Sterimol/B4: 3.61961	Sterimol/L: 19.5804

Surface and Volume Properties
Accessible surface: 529.465	Positive charged surface: 378.695	Negative charged surface: 150.771	Volume: 253.375
Hydrophobic surface: 396.809	Hydrophilic surface: 132.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.