MMsINC Database Search


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MMsINC code: MMs00051339

Type: Neutral
Formula: C₁₂H₆ClFN₂S

SMILES:

Clc1ncnc2c1sc(c2)-c1ccc(F)cc1

InChI:

InChI=1/C12H6ClFN2S/c13-12-11-9(15-6-16-12)5-10(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)=37.5032 kcal/mol

Physical Properties
Molecular Weight: 264.711 g/mol	logS: -5.49268	SlogP: 4.1508	Reactive groups: 0

Topological Properties
Globularity: 2.14018e-07	Sterimol/B1: 2.17728	Sterimol/B2: 2.19272	Sterimol/B3: 3.68812
Sterimol/B4: 4.92038	Sterimol/L: 13.863

Surface and Volume Properties
Accessible surface: 431.495	Positive charged surface: 175.076	Negative charged surface: 256.419	Volume: 215.875
Hydrophobic surface: 349.247	Hydrophilic surface: 82.248

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.