MMsINC Database Search


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MMsINC code: MMs02169634

Type: Neutral
Formula: C₈H₉ClN₂S

SMILES:

Clc1ccc(\N=C(/SC)\N)cc1

InChI:

InChI=1/C8H9ClN2S/c1-12-8(10)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.17075 kcal/mol

Physical Properties
Molecular Weight: 200.693 g/mol	logS: -3.56986	SlogP: 2.6492	Reactive groups: 0

Topological Properties
Globularity: 0.0994564	Sterimol/B1: 2.45896	Sterimol/B2: 2.8487	Sterimol/B3: 3.53188
Sterimol/B4: 4.60757	Sterimol/L: 13.2066

Surface and Volume Properties
Accessible surface: 391.452	Positive charged surface: 185.459	Negative charged surface: 205.993	Volume: 178.875
Hydrophobic surface: 294.498	Hydrophilic surface: 96.954

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.