MMsINC Database Search


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MMsINC code: MMs03859653

Type: Neutral
Formula: C₁₄H₁₀Cl₂OS

SMILES:

Clc1cc(Cl)ccc1C(=O)\C=C\c1sccc1C

InChI:

InChI=1/C14H10Cl2OS/c1-9-6-7-18-14(9)5-4-13(17)11-3-2-10(15)8-12(11)16/h2-8H,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2869 kcal/mol

Physical Properties
Molecular Weight: 297.205 g/mol	logS: -5.39923	SlogP: 5.25942	Reactive groups: 1

Topological Properties
Globularity: 0.00404839	Sterimol/B1: 2.18278	Sterimol/B2: 2.51214	Sterimol/B3: 3.48405
Sterimol/B4: 6.12936	Sterimol/L: 15.8305

Surface and Volume Properties
Accessible surface: 496.731	Positive charged surface: 171.974	Negative charged surface: 324.757	Volume: 255.625
Hydrophobic surface: 471.33	Hydrophilic surface: 25.401

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.