MMsINC Database Search


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MMsINC code: MMs03478791

Type: Neutral
Formula: C₁₉H₁₉ClN₄S

SMILES:

Clc1cccc(NC(=S)N2CCN(CC2)c2ccccc2C#N)c1C

InChI:

InChI=1/C19H19ClN4S/c1-14-16(20)6-4-7-17(14)22-19(25)24-11-9-23(10-12-24)18-8-3-2-5-15(18)13-21/h2-8H,9-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.409 kcal/mol

Physical Properties
Molecular Weight: 370.908 g/mol	logS: -5.89206	SlogP: 4.0391	Reactive groups: 0

Topological Properties
Globularity: 0.0711665	Sterimol/B1: 2.55697	Sterimol/B2: 3.63398	Sterimol/B3: 4.50764
Sterimol/B4: 6.5847	Sterimol/L: 17.3627

Surface and Volume Properties
Accessible surface: 602.994	Positive charged surface: 322.61	Negative charged surface: 280.384	Volume: 344.875
Hydrophobic surface: 470.701	Hydrophilic surface: 132.293

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.