MMsINC Database Search


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MMsINC code: MMs00967088

Type: Neutral
Formula: C₁₉H₁₇ClO₃S

SMILES:

Clc1ccccc1C1CC(=CC(=O)C1C(OCC)=O)c1sccc1

InChI:

InChI=1/C19H17ClO3S/c1-2-23-19(22)18-14(13-6-3-4-7-15(13)20)10-12(11-16(18)21)17-8-5-9-24-17/h3-9,11,14,18H,2,10H2,1H3/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0148 kcal/mol

Physical Properties
Molecular Weight: 360.861 g/mol	logS: -4.97271	SlogP: 4.7208	Reactive groups: 1

Topological Properties
Globularity: 0.153166	Sterimol/B1: 2.63709	Sterimol/B2: 3.88672	Sterimol/B3: 5.00861
Sterimol/B4: 7.90643	Sterimol/L: 14.7843

Surface and Volume Properties
Accessible surface: 568.693	Positive charged surface: 273.621	Negative charged surface: 295.072	Volume: 322
Hydrophobic surface: 482.471	Hydrophilic surface: 86.222

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

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.