MMsINC Database Search


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MMsINC code: MMs02552428

Type: Neutral
Formula: C₆H₆ClN₃S

SMILES:

Clc1ccc(nc1)NC(=S)N

InChI:

InChI=1/C6H6ClN3S/c7-4-1-2-5(9-3-4)10-6(8)11/h1-3H,(H3,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0544 kcal/mol

Physical Properties
Molecular Weight: 187.654 g/mol	logS: -2.35666	SlogP: 1.3905	Reactive groups: 0

Topological Properties
Globularity: 0.00059965	Sterimol/B1: 2.2754	Sterimol/B2: 2.3906	Sterimol/B3: 2.84608
Sterimol/B4: 5.32936	Sterimol/L: 11.9185

Surface and Volume Properties
Accessible surface: 347.327	Positive charged surface: 174.369	Negative charged surface: 172.958	Volume: 154.5
Hydrophobic surface: 187.133	Hydrophilic surface: 160.194

Pharmacophoric Properties
Hydrogen bond donors: 2	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.