MMsINC Database Search


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MMsINC code: MMs00020953

Type: Neutral
Formula: C₈H₉ClS

SMILES:

Clc1ccc(cc1)CSC

InChI:

InChI=1/C8H9ClS/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5728 kcal/mol

Physical Properties
Molecular Weight: 172.679 g/mol	logS: -3.08461	SlogP: 3.4694	Reactive groups: 0

Topological Properties
Globularity: 0.0484636	Sterimol/B1: 2.7292	Sterimol/B2: 3.07988	Sterimol/B3: 3.61804
Sterimol/B4: 3.61861	Sterimol/L: 12.7311

Surface and Volume Properties
Accessible surface: 366.919	Positive charged surface: 168.89	Negative charged surface: 198.029	Volume: 161.875
Hydrophobic surface: 324.516	Hydrophilic surface: 42.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.