MMsINC Database Search


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MMsINC code: MMs03427202

Type: Neutral
Formula: C₁₉H₂₂N₄S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C19H22N4S/c1-4-19(2,3)12-8-10-13(11-9-12)24-15-7-5-6-14-16(15)17(20)23-18(21)22-14/h5-11H,4H2,1-3H3,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6305 kcal/mol

Physical Properties
Molecular Weight: 338.479 g/mol	logS: -7.86924	SlogP: 4.633	Reactive groups: 0

Topological Properties
Globularity: 0.0539952	Sterimol/B1: 2.64845	Sterimol/B2: 4.28944	Sterimol/B3: 4.76802
Sterimol/B4: 4.97637	Sterimol/L: 18.1647

Surface and Volume Properties
Accessible surface: 584.554	Positive charged surface: 378.929	Negative charged surface: 200.442	Volume: 330.5
Hydrophobic surface: 337.931	Hydrophilic surface: 246.623

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.