MMsINC Database Search


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MMsINC code: MMs02375922

Type: Neutral
Formula: C₈H₉ClOS

SMILES:

Clc1cc(CSC)c(O)cc1

InChI:

InChI=1/C8H9ClOS/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1441 kcal/mol

Physical Properties
Molecular Weight: 188.678 g/mol	logS: -2.72266	SlogP: 3.175	Reactive groups: 0

Topological Properties
Globularity: 0.0510047	Sterimol/B1: 2.73444	Sterimol/B2: 3.09641	Sterimol/B3: 4.24522
Sterimol/B4: 4.55908	Sterimol/L: 11.5333

Surface and Volume Properties
Accessible surface: 374.303	Positive charged surface: 182.293	Negative charged surface: 192.01	Volume: 168.5
Hydrophobic surface: 295.296	Hydrophilic surface: 79.007

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.