MMsINC Database Search


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MMsINC code: MMs02610243

Type: Neutral
Formula: C₁₉H₂₀N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(N2CCCCC2)c1)C

InChI:

InChI=1/C19H20N4S/c1-14-21-17(11-19(22-14)23-7-3-2-4-8-23)15-10-16(13-20-12-15)18-6-5-9-24-18/h5-6,9-13H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.382 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -4.45882	SlogP: 4.56582	Reactive groups: 0

Topological Properties
Globularity: 0.0175445	Sterimol/B1: 1.969	Sterimol/B2: 2.97178	Sterimol/B3: 3.23416
Sterimol/B4: 8.34607	Sterimol/L: 18.513

Surface and Volume Properties
Accessible surface: 600.999	Positive charged surface: 393.557	Negative charged surface: 201.85	Volume: 326.375
Hydrophobic surface: 543.492	Hydrophilic surface: 57.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.