MMsINC Database Search


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MMsINC code: MMs02223417

Type: Neutral
Formula: C₁₀H₇ClN₂S

SMILES:

Clc1ccccc1\C=C(/C(=S)N)\C#N

InChI:

InChI=1/C10H7ClN2S/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-5H,(H2,13,14)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8248 kcal/mol

Physical Properties
Molecular Weight: 222.699 g/mol	logS: -4.31746	SlogP: 2.53308	Reactive groups: 0

Topological Properties
Globularity: 0.166969	Sterimol/B1: 2.38498	Sterimol/B2: 3.46714	Sterimol/B3: 4.17974
Sterimol/B4: 6.248	Sterimol/L: 11.788

Surface and Volume Properties
Accessible surface: 401.619	Positive charged surface: 158.613	Negative charged surface: 243.007	Volume: 196
Hydrophobic surface: 214.437	Hydrophilic surface: 187.182

Pharmacophoric Properties
Hydrogen bond donors: 1	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.