MMsINC Database Search


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MMsINC code: MMs02140366

Type: Neutral
Formula: C₁₄H₉ClN₂S

SMILES:

Clc1ccccc1-c1nc(sc1)-c1cccnc1

InChI:

InChI=1/C14H9ClN2S/c15-12-6-2-1-5-11(12)13-9-18-14(17-13)10-4-3-7-16-8-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7406 kcal/mol

Physical Properties
Molecular Weight: 272.759 g/mol	logS: -4.8115	SlogP: 4.5255	Reactive groups: 0

Topological Properties
Globularity: 3.85975e-07	Sterimol/B1: 2.18457	Sterimol/B2: 2.18543	Sterimol/B3: 4.21226
Sterimol/B4: 4.74546	Sterimol/L: 14.7914

Surface and Volume Properties
Accessible surface: 460.36	Positive charged surface: 227.564	Negative charged surface: 232.796	Volume: 242.875
Hydrophobic surface: 433.689	Hydrophilic surface: 26.671

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.