MMsINC Database Search


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MMsINC code: MMs02390390

Type: Neutral
Formula: C₈H₉ClN₂S

SMILES:

Clc1ccc(cc1)CSC(N)=N

InChI:

InChI=1/C8H9ClN2S/c9-7-3-1-6(2-4-7)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)=-2.68491 kcal/mol

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

Topological Properties
Globularity: 0.0731545	Sterimol/B1: 1.52449	Sterimol/B2: 3.61397	Sterimol/B3: 3.62326
Sterimol/B4: 4.76993	Sterimol/L: 13.7917

Surface and Volume Properties
Accessible surface: 388.39	Positive charged surface: 195.902	Negative charged surface: 192.488	Volume: 179.25
Hydrophobic surface: 234.869	Hydrophilic surface: 153.521

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.