MMsINC Database Search


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MMsINC code: MMs01262600

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S₂

SMILES:

s1c2N=C(SCC=3NC(=O)c4c(N=3)cccc4)N(CC=C)C(=O)c2c(C)c1C

InChI:

InChI=1/C20H18N4O2S2/c1-4-9-24-19(26)16-11(2)12(3)28-18(16)23-20(24)27-10-15-21-14-8-6-5-7-13(14)17(25)22-15/h4-8H,1,9-10H2,2-3H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7772 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -6.66931	SlogP: 4.20104	Reactive groups: 0

Topological Properties
Globularity: 0.0176509	Sterimol/B1: 2.4525	Sterimol/B2: 3.75481	Sterimol/B3: 5.49274
Sterimol/B4: 5.78191	Sterimol/L: 18.9623

Surface and Volume Properties
Accessible surface: 655.435	Positive charged surface: 370.094	Negative charged surface: 285.341	Volume: 366.75
Hydrophobic surface: 475.883	Hydrophilic surface: 179.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.