MMsINC Database Search


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MMsINC code: MMs02174899

Type: Neutral
Formula: C₈H₇Cl₂NS

SMILES:

Clc1cc(Cl)ccc1CC(=S)N

InChI:

InChI=1/C8H7Cl2NS/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4698 kcal/mol

Physical Properties
Molecular Weight: 220.123 g/mol	logS: -4.22044	SlogP: 2.82197	Reactive groups: 0

Topological Properties
Globularity: 0.0986206	Sterimol/B1: 2.55594	Sterimol/B2: 3.11656	Sterimol/B3: 4.08982
Sterimol/B4: 5.76333	Sterimol/L: 11.9973

Surface and Volume Properties
Accessible surface: 376.544	Positive charged surface: 150.157	Negative charged surface: 226.387	Volume: 180.125
Hydrophobic surface: 259.715	Hydrophilic surface: 116.829

Pharmacophoric Properties
Hydrogen bond donors: 1	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.