MMsINC Database Search


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MMsINC code: MMs02116148

Type: Neutral
Formula: C₈H₈ClFN₂S

SMILES:

Clc1cccc(F)c1CSC(N)=N

InChI:

InChI=1/C8H8ClFN2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.883 kcal/mol

Physical Properties
Molecular Weight: 218.683 g/mol	logS: -3.91487	SlogP: 2.87217	Reactive groups: 0

Topological Properties
Globularity: 0.0751968	Sterimol/B1: 2.96449	Sterimol/B2: 3.32587	Sterimol/B3: 3.8594
Sterimol/B4: 4.75071	Sterimol/L: 12.5959

Surface and Volume Properties
Accessible surface: 389.336	Positive charged surface: 189.35	Negative charged surface: 199.986	Volume: 181.5
Hydrophobic surface: 236.98	Hydrophilic surface: 152.356

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.