MMsINC Database Search


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MMsINC code: MMs01570587

Type: Neutral
Formula: C₂₁H₂₄N₄S

SMILES:

s1cc(nc1Nc1nc(cc(n1)C)C)-c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C21H24N4S/c1-14-12-15(2)23-20(22-14)25-21-24-19(13-26-21)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7423 kcal/mol

Physical Properties
Molecular Weight: 364.517 g/mol	logS: -7.95111	SlogP: 6.00824	Reactive groups: 0

Topological Properties
Globularity: 0.0201564	Sterimol/B1: 1.97558	Sterimol/B2: 3.622	Sterimol/B3: 3.627
Sterimol/B4: 7.10369	Sterimol/L: 21.2463

Surface and Volume Properties
Accessible surface: 653.626	Positive charged surface: 440.143	Negative charged surface: 213.483	Volume: 364.5
Hydrophobic surface: 584.039	Hydrophilic surface: 69.587

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.