MMsINC Database Search


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MMsINC code: MMs00042975

Type: Neutral
Formula: C₈H₇Cl₂NS

SMILES:

Clc1cccc(Cl)c1CC(=S)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8824 kcal/mol

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

Topological Properties
Globularity: 0.106363	Sterimol/B1: 3.06229	Sterimol/B2: 4.02835	Sterimol/B3: 4.74533
Sterimol/B4: 4.74537	Sterimol/L: 10.801

Surface and Volume Properties
Accessible surface: 368.277	Positive charged surface: 145.503	Negative charged surface: 222.775	Volume: 178.375
Hydrophobic surface: 256.463	Hydrophilic surface: 111.814

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.