MMsINC Database Search


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MMsINC code: MMs03370072

Type: Neutral
Formula: C₁₃H₉ClOS

SMILES:

Clc1cc(ccc1)\C=C\C(=O)c1sccc1

InChI:

InChI=1/C13H9ClOS/c14-11-4-1-3-10(9-11)6-7-12(15)13-5-2-8-16-13/h1-9H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4127 kcal/mol

Physical Properties
Molecular Weight: 248.733 g/mol	logS: -4.50447	SlogP: 4.2976	Reactive groups: 1

Topological Properties
Globularity: 2.49125e-07	Sterimol/B1: 2.17723	Sterimol/B2: 2.19277	Sterimol/B3: 3.4244
Sterimol/B4: 5.9202	Sterimol/L: 14.679

Surface and Volume Properties
Accessible surface: 454.794	Positive charged surface: 162.587	Negative charged surface: 292.207	Volume: 225.875
Hydrophobic surface: 419.048	Hydrophilic surface: 35.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.