MMsINC Database Search


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MMsINC code: MMs00396750

Type: Neutral
Formula: C₁₉H₂₀N₄S

SMILES:

s1c(CCC)c(nc1N\N=C\c1ncccc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H20N4S/c1-3-6-17-18(15-10-8-14(2)9-11-15)22-19(24-17)23-21-13-16-7-4-5-12-20-16/h4-5,7-13H,3,6H2,1-2H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3256 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -5.27254	SlogP: 4.91199	Reactive groups: 0

Topological Properties
Globularity: 0.0337674	Sterimol/B1: 2.48612	Sterimol/B2: 2.92491	Sterimol/B3: 4.17121
Sterimol/B4: 8.95736	Sterimol/L: 17.382

Surface and Volume Properties
Accessible surface: 643.853	Positive charged surface: 409.488	Negative charged surface: 234.364	Volume: 335.875
Hydrophobic surface: 533.823	Hydrophilic surface: 110.03

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.