MMsINC Database Search


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MMsINC code: MMs03399150

Type: Neutral
Formula: C₁₈H₂₄N₄O₂S

SMILES:

S1C=2N(Cc3c(nc(nc3)C)N=2)C(C)=C1CCOC(=O)CCCCC

InChI:

InChI=1/C18H24N4O2S/c1-4-5-6-7-16(23)24-9-8-15-12(2)22-11-14-10-19-13(3)20-17(14)21-18(22)25-15/h10H,4-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4195 kcal/mol

Physical Properties
Molecular Weight: 360.482 g/mol	logS: -4.19469	SlogP: 4.34642	Reactive groups: 1

Topological Properties
Globularity: 0.029497	Sterimol/B1: 2.90372	Sterimol/B2: 3.776	Sterimol/B3: 4.92442
Sterimol/B4: 5.28678	Sterimol/L: 23.1794

Surface and Volume Properties
Accessible surface: 666.928	Positive charged surface: 455.928	Negative charged surface: 211	Volume: 347.25
Hydrophobic surface: 483.105	Hydrophilic surface: 183.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.