MMsINC Database Search


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MMsINC code: MMs02131083

Type: Neutral
Formula: C₈H₉ClN₂S

SMILES:

Clc1ccccc1CSC(N)=N

InChI:

InChI=1/C8H9ClN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.83762 kcal/mol

Physical Properties
Molecular Weight: 200.693 g/mol	logS: -3.61989	SlogP: 2.73307	Reactive groups: 0

Topological Properties
Globularity: 0.0833919	Sterimol/B1: 2.4223	Sterimol/B2: 3.06987	Sterimol/B3: 3.20929
Sterimol/B4: 5.95133	Sterimol/L: 12.5955

Surface and Volume Properties
Accessible surface: 384.045	Positive charged surface: 184.452	Negative charged surface: 199.593	Volume: 177.25
Hydrophobic surface: 231.626	Hydrophilic surface: 152.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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.