MMsINC Database Search


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MMsINC code: MMs01698854

Type: Neutral
Formula: C₁₂H₈ClN₃S

SMILES:

Clc1ccc(Nc2ncnc3sccc23)cc1

InChI:

InChI=1/C12H8ClN3S/c13-8-1-3-9(4-2-8)16-11-10-5-6-17-12(10)15-7-14-11/h1-7H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1629 kcal/mol

Physical Properties
Molecular Weight: 261.736 g/mol	logS: -5.21854	SlogP: 4.0883	Reactive groups: 0

Topological Properties
Globularity: 0.0272139	Sterimol/B1: 2.11139	Sterimol/B2: 3.24204	Sterimol/B3: 4.21244
Sterimol/B4: 4.56246	Sterimol/L: 14.8479

Surface and Volume Properties
Accessible surface: 447.843	Positive charged surface: 196.096	Negative charged surface: 246.467	Volume: 224.625
Hydrophobic surface: 368.32	Hydrophilic surface: 79.523

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.