MMsINC Database Search


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MMsINC code: MMs00505201

Type: Neutral
Formula: C₇H₅ClN₄S

SMILES:

Clc1ccc(Nc2snnn2)cc1

InChI:

InChI=1/C7H5ClN4S/c8-5-1-3-6(4-2-5)9-7-10-11-12-13-7/h1-4H,(H,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0605 kcal/mol

Physical Properties
Molecular Weight: 212.664 g/mol	logS: -3.02978	SlogP: 2.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0302255	Sterimol/B1: 2.54509	Sterimol/B2: 2.62873	Sterimol/B3: 2.82587
Sterimol/B4: 5.26032	Sterimol/L: 12.4957

Surface and Volume Properties
Accessible surface: 367.204	Positive charged surface: 148.64	Negative charged surface: 188.257	Volume: 168.25
Hydrophobic surface: 274.88	Hydrophilic surface: 92.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.