MMsINC Database Search


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MMsINC code: MMs00362324

Type: Neutral
Formula: C₁₃H₉ClOS

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1ccsc1

InChI:

InChI=1/C13H9ClOS/c14-12-4-2-11(3-5-12)13(15)6-1-10-7-8-16-9-10/h1-9H/b6-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6904 kcal/mol

Physical Properties
Molecular Weight: 248.733 g/mol	logS: -4.35155	SlogP: 4.2976	Reactive groups: 1

Topological Properties
Globularity: 3.91028e-07	Sterimol/B1: 2.18159	Sterimol/B2: 2.18841	Sterimol/B3: 2.7849
Sterimol/B4: 5.4491	Sterimol/L: 15.8812

Surface and Volume Properties
Accessible surface: 453.812	Positive charged surface: 150.67	Negative charged surface: 303.142	Volume: 226
Hydrophobic surface: 419.881	Hydrophilic surface: 33.931

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.