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MMsINC code: MMs02223929

Type: Neutral
Formula: C₁₃H₁₆O₃S

SMILES:

S(Cc1ccccc1)C(=O)CCCCC(O)=O

InChI:

InChI=1/C13H16O3S/c14-12(15)8-4-5-9-13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9363 kcal/mol

Physical Properties
Molecular Weight: 252.334 g/mol	logS: -2.90085	SlogP: 3.3578	Reactive groups: 1

Topological Properties
Globularity: 0.0312779	Sterimol/B1: 2.75831	Sterimol/B2: 3.61744	Sterimol/B3: 3.61855
Sterimol/B4: 3.67288	Sterimol/L: 18.7177

Surface and Volume Properties
Accessible surface: 510.527	Positive charged surface: 305.25	Negative charged surface: 205.276	Volume: 244
Hydrophobic surface: 349.698	Hydrophilic surface: 160.829

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

MMs02223930
NCID-ZINC01561832