MMsINC Database Search


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MMsINC code: MMs01862138

Type: Neutral
Formula: C₂₁H₂₄N₆OS

SMILES:

S=C(Nc1cc(C)c(cc1)C)NC(Nc1nc(c2cc(OCC)ccc2n1)C)=N

InChI:

InChI=1/C21H24N6OS/c1-5-28-16-8-9-18-17(11-16)14(4)23-20(25-18)26-19(22)27-21(29)24-15-7-6-12(2)13(3)10-15/h6-11H,5H2,1-4H3,(H4,22,23,24,25,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.57 kcal/mol

Physical Properties
Molecular Weight: 408.53 g/mol	logS: -7.9064	SlogP: 4.28703	Reactive groups: 0

Topological Properties
Globularity: 0.031004	Sterimol/B1: 2.51887	Sterimol/B2: 3.37656	Sterimol/B3: 4.23325
Sterimol/B4: 11.1287	Sterimol/L: 17.9789

Surface and Volume Properties
Accessible surface: 702.807	Positive charged surface: 444.263	Negative charged surface: 252.791	Volume: 389.375
Hydrophobic surface: 501.714	Hydrophilic surface: 201.093

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.