MMsINC Database Search


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MMsINC code: MMs02170101

Type: Neutral
Formula: C₁₉H₂₀N₄S

SMILES:

s1cc(nc1-c1ccc(cc1)\C=N\Nc1ncccc1)C(C)(C)C

InChI:

InChI=1/C19H20N4S/c1-19(2,3)16-13-24-18(22-16)15-9-7-14(8-10-15)12-21-23-17-6-4-5-11-20-17/h4-13H,1-3H3,(H,20,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.974 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -4.53402	SlogP: 4.9486	Reactive groups: 0

Topological Properties
Globularity: 0.0167147	Sterimol/B1: 2.21115	Sterimol/B2: 3.76096	Sterimol/B3: 4.8917
Sterimol/B4: 6.51025	Sterimol/L: 19.452

Surface and Volume Properties
Accessible surface: 627.434	Positive charged surface: 386.059	Negative charged surface: 241.375	Volume: 336.625
Hydrophobic surface: 500.006	Hydrophilic surface: 127.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.