MMsINC Database Search


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MMsINC code: MMs00250177

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

s1nc(c2ncnc(N3CC(CCC3)C)c12)-c1ccc(OC)cc1

InChI:

InChI=1/C18H20N4OS/c1-12-4-3-9-22(10-12)18-17-16(19-11-20-18)15(21-24-17)13-5-7-14(23-2)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.834 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -4.44482	SlogP: 3.9982	Reactive groups: 0

Topological Properties
Globularity: 0.0182933	Sterimol/B1: 2.8031	Sterimol/B2: 3.01948	Sterimol/B3: 3.04894
Sterimol/B4: 5.98686	Sterimol/L: 19.0508

Surface and Volume Properties
Accessible surface: 587.595	Positive charged surface: 458.951	Negative charged surface: 128.644	Volume: 323.25
Hydrophobic surface: 469.371	Hydrophilic surface: 118.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.