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MMsINC code: MMs02553003

Type: Neutral
Formula: C₁₃H₁₄O₃S

SMILES:

s1c(ccc1C(O)=O)C#CC1(O)CCCCC1

InChI:

InChI=1/C13H14O3S/c14-12(15)11-5-4-10(17-11)6-9-13(16)7-2-1-3-8-13/h4-5,16H,1-3,7-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6818 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -3.48427	SlogP: 2.49301	Reactive groups: 0

Topological Properties
Globularity: 0.0941393	Sterimol/B1: 2.47637	Sterimol/B2: 3.69891	Sterimol/B3: 4.03525
Sterimol/B4: 5.61693	Sterimol/L: 13.972

Surface and Volume Properties
Accessible surface: 468.494	Positive charged surface: 272.516	Negative charged surface: 195.979	Volume: 233.375
Hydrophobic surface: 323.014	Hydrophilic surface: 145.48

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

MMs02553004
OAKWOOD-ZINC04312746