MMsINC Database Search


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MMsINC code: MMs02543784

Type: Neutral
Formula: C₈H₇Cl₂NS

SMILES:

Clc1ccccc1N(C(Cl)=S)C

InChI:

InChI=1/C8H7Cl2NS/c1-11(8(10)12)7-5-3-2-4-6(7)9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5792 kcal/mol

Physical Properties
Molecular Weight: 220.123 g/mol	logS: -4.50841	SlogP: 3.2999	Reactive groups: 0

Topological Properties
Globularity: 0.213894	Sterimol/B1: 2.26218	Sterimol/B2: 3.57878	Sterimol/B3: 4.79117
Sterimol/B4: 5.94048	Sterimol/L: 11.3945

Surface and Volume Properties
Accessible surface: 376.489	Positive charged surface: 146.87	Negative charged surface: 229.62	Volume: 184
Hydrophobic surface: 257.179	Hydrophilic surface: 119.31

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.