MMsINC Database Search


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MMsINC code: MMs02306291

Type: Neutral
Formula: C₁₂H₁₃ClN₄S

SMILES:

Clc1ccc(cc1)CSc1nc(nc(NC)c1)N

InChI:

InChI=1/C12H13ClN4S/c1-15-10-6-11(17-12(14)16-10)18-7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.2345 kcal/mol

Physical Properties
Molecular Weight: 280.783 g/mol	logS: -4.55293	SlogP: 3.3126	Reactive groups: 0

Topological Properties
Globularity: 0.0590588	Sterimol/B1: 1.969	Sterimol/B2: 3.61659	Sterimol/B3: 3.62008
Sterimol/B4: 7.48516	Sterimol/L: 16.5267

Surface and Volume Properties
Accessible surface: 514.453	Positive charged surface: 309.532	Negative charged surface: 204.92	Volume: 255.125
Hydrophobic surface: 336.735	Hydrophilic surface: 177.718

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.