MMsINC Database Search


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MMsINC code: MMs01529262

Type: Neutral
Formula: C₈H₆ClN₃S

SMILES:

Clc1cc(N2C=NNC2=S)ccc1

InChI:

InChI=1/C8H6ClN3S/c9-6-2-1-3-7(4-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5771 kcal/mol

Physical Properties
Molecular Weight: 211.676 g/mol	logS: -3.749	SlogP: 1.9778	Reactive groups: 0

Topological Properties
Globularity: 0.110921	Sterimol/B1: 2.72668	Sterimol/B2: 2.82376	Sterimol/B3: 4.62046
Sterimol/B4: 5.65943	Sterimol/L: 10.9664

Surface and Volume Properties
Accessible surface: 383.247	Positive charged surface: 159.03	Negative charged surface: 224.217	Volume: 177.125
Hydrophobic surface: 223.945	Hydrophilic surface: 159.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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.