MMsINC Database Search


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MMsINC code: MMs00355427

Type: Neutral
Formula: C₁₃H₇Cl₃OS

SMILES:

Clc1c(Cl)c(Cl)sc1\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C13H7Cl3OS/c14-11-10(18-13(16)12(11)15)7-6-9(17)8-4-2-1-3-5-8/h1-7H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0741 kcal/mol

Physical Properties
Molecular Weight: 317.623 g/mol	logS: -6.28431	SlogP: 5.6044	Reactive groups: 1

Topological Properties
Globularity: 2.40919e-07	Sterimol/B1: 2.1759	Sterimol/B2: 2.1941	Sterimol/B3: 4.04281
Sterimol/B4: 5.38138	Sterimol/L: 15.7763

Surface and Volume Properties
Accessible surface: 504.692	Positive charged surface: 135.549	Negative charged surface: 369.143	Volume: 254.375
Hydrophobic surface: 469.494	Hydrophilic surface: 35.198

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.