MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02997768

Type: Neutral
Formula: C₁₈H₁₇ClO₃S

SMILES:

Clc1ccccc1C(SCCC(O)=O)CC(=O)c1ccccc1

InChI:

InChI=1/C18H17ClO3S/c19-15-9-5-4-8-14(15)17(23-11-10-18(21)22)12-16(20)13-6-2-1-3-7-13/h1-9,17H,10-12H2,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1367 kcal/mol

Physical Properties
Molecular Weight: 348.85 g/mol	logS: -4.94354	SlogP: 4.9575	Reactive groups: 0

Topological Properties
Globularity: 0.0719684	Sterimol/B1: 3.20522	Sterimol/B2: 4.89197	Sterimol/B3: 5.11166
Sterimol/B4: 6.7365	Sterimol/L: 16.3354

Surface and Volume Properties
Accessible surface: 594.965	Positive charged surface: 300.69	Negative charged surface: 294.275	Volume: 318.625
Hydrophobic surface: 456.876	Hydrophilic surface: 138.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02997769
PUBCHEM-ZINC03126293