MMsINC Database Search


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MMsINC code: MMs02102980

Type: Neutral
Formula: C₁₃H₁₅ClN₄S

SMILES:

Clc1ccc(N2CCN(CC2)/C(/SC)=N/C#N)cc1

InChI:

InChI=1/C13H15ClN4S/c1-19-13(16-10-15)18-8-6-17(7-9-18)12-4-2-11(14)3-5-12/h2-5H,6-9H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.049 kcal/mol

Physical Properties
Molecular Weight: 294.81 g/mol	logS: -3.83794	SlogP: 2.66208	Reactive groups: 0

Topological Properties
Globularity: 0.101158	Sterimol/B1: 2.10009	Sterimol/B2: 2.59594	Sterimol/B3: 5.11279
Sterimol/B4: 5.74542	Sterimol/L: 15.9138

Surface and Volume Properties
Accessible surface: 507.276	Positive charged surface: 276.796	Negative charged surface: 230.48	Volume: 269.5
Hydrophobic surface: 371.854	Hydrophilic surface: 135.422

Pharmacophoric Properties
Hydrogen bond donors: 0	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.