MMsINC Database Search


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MMsINC code: MMs00543447

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c2nc(C)c(C)c(c2c(N)c1C(=O)Nc1cc2c(nc1)cccc2)C

InChI:

InChI=1/C20H18N4OS/c1-10-11(2)16-17(21)18(26-20(16)23-12(10)3)19(25)24-14-8-13-6-4-5-7-15(13)22-9-14/h4-9H,21H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.16 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.77178	SlogP: 4.60426	Reactive groups: 0

Topological Properties
Globularity: 0.0156182	Sterimol/B1: 2.78933	Sterimol/B2: 2.89647	Sterimol/B3: 3.41817
Sterimol/B4: 5.37128	Sterimol/L: 19.066

Surface and Volume Properties
Accessible surface: 606.9	Positive charged surface: 354.001	Negative charged surface: 242.08	Volume: 337.125
Hydrophobic surface: 496.901	Hydrophilic surface: 109.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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.