MMsINC Database Search


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MMsINC code: MMs00022137

Type: Neutral
Formula: C₈H₆ClNS

SMILES:

Clc1ccc(cc1)CN=C=S

InChI:

InChI=1/C8H6ClNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0466 kcal/mol

Physical Properties
Molecular Weight: 183.662 g/mol	logS: -3.2468	SlogP: 3.2092	Reactive groups: 1

Topological Properties
Globularity: 0.0697191	Sterimol/B1: 2.51123	Sterimol/B2: 2.74199	Sterimol/B3: 3.33076
Sterimol/B4: 5.14072	Sterimol/L: 13.0332

Surface and Volume Properties
Accessible surface: 369.283	Positive charged surface: 140.149	Negative charged surface: 229.134	Volume: 162.75
Hydrophobic surface: 241.982	Hydrophilic surface: 127.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.