MMsINC Database Search


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MMsINC code: MMs00478885

Type: Neutral
Formula: C₈H₈ClNS

SMILES:

Clc1cc(ccc1)CC(=S)N

InChI:

InChI=1/C8H8ClNS/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1319 kcal/mol

Physical Properties
Molecular Weight: 185.678 g/mol	logS: -3.48615	SlogP: 2.16857	Reactive groups: 0

Topological Properties
Globularity: 0.103439	Sterimol/B1: 2.43305	Sterimol/B2: 2.93726	Sterimol/B3: 4.16836
Sterimol/B4: 5.91834	Sterimol/L: 10.7978

Surface and Volume Properties
Accessible surface: 362.305	Positive charged surface: 172.182	Negative charged surface: 190.123	Volume: 166
Hydrophobic surface: 240.646	Hydrophilic surface: 121.659

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.