MMsINC Database Search


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MMsINC code: MMs00965132

Type: Neutral
Formula: C₂₁H₂₄N₄OS

SMILES:

s1c2c(nc1N1CCC(CC1)C(=O)NCc1cccnc1)c(cc(c2)C)C

InChI:

InChI=1/C21H24N4OS/c1-14-10-15(2)19-18(11-14)27-21(24-19)25-8-5-17(6-9-25)20(26)23-13-16-4-3-7-22-12-16/h3-4,7,10-12,17H,5-6,8-9,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7469 kcal/mol

Physical Properties
Molecular Weight: 380.516 g/mol	logS: -4.22472	SlogP: 4.10734	Reactive groups: 0

Topological Properties
Globularity: 0.0328668	Sterimol/B1: 2.74917	Sterimol/B2: 4.49137	Sterimol/B3: 4.80747
Sterimol/B4: 5.1667	Sterimol/L: 20.6754

Surface and Volume Properties
Accessible surface: 675.094	Positive charged surface: 466.183	Negative charged surface: 208.911	Volume: 370
Hydrophobic surface: 584.495	Hydrophilic surface: 90.599

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.