MMsINC Database Search


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MMsINC code: MMs02658657

Type: Neutral
Formula: C₁₀H₅ClN₂S

SMILES:

Clc1ncnc2c1sc1c2cccc1

InChI:

InChI=1/C10H5ClN2S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8985 kcal/mol

Physical Properties
Molecular Weight: 220.683 g/mol	logS: -4.6492	SlogP: 3.4979	Reactive groups: 0

Topological Properties
Globularity: 1.02016e-07	Sterimol/B1: 2.18295	Sterimol/B2: 2.18705	Sterimol/B3: 2.76643
Sterimol/B4: 5.60996	Sterimol/L: 11.6161

Surface and Volume Properties
Accessible surface: 382.607	Positive charged surface: 167.597	Negative charged surface: 209.474	Volume: 183.75
Hydrophobic surface: 305.197	Hydrophilic surface: 77.41

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.