MMsINC Database Search


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MMsINC code: MMs02545630

Type: Neutral
Formula: C₁₂H₆ClFN₂S

SMILES:

Clc1ncnc2c1scc2-c1ccc(F)cc1

InChI:

InChI=1/C12H6ClFN2S/c13-12-11-10(15-6-16-12)9(5-17-11)7-1-3-8(14)4-2-7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0069 kcal/mol

Physical Properties
Molecular Weight: 264.711 g/mol	logS: -5.52388	SlogP: 4.1508	Reactive groups: 0

Topological Properties
Globularity: 0.0591455	Sterimol/B1: 2.19281	Sterimol/B2: 3.45367	Sterimol/B3: 3.4613
Sterimol/B4: 5.48558	Sterimol/L: 13.8952

Surface and Volume Properties
Accessible surface: 430.4	Positive charged surface: 182.881	Negative charged surface: 247.52	Volume: 216.375
Hydrophobic surface: 361.206	Hydrophilic surface: 69.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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.