MMsINC Database Search


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MMsINC code: MMs01810731

Type: Neutral
Formula: C₂₀H₂₄N₄OS₂

SMILES:

s1cccc1Cc1nnc(SCC(=O)Nc2c(cccc2C)CC)n1CC

InChI:

InChI=1/C20H24N4OS2/c1-4-15-9-6-8-14(3)19(15)21-18(25)13-27-20-23-22-17(24(20)5-2)12-16-10-7-11-26-16/h6-11H,4-5,12-13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8495 kcal/mol

Physical Properties
Molecular Weight: 400.571 g/mol	logS: -6.10175	SlogP: 4.81826	Reactive groups: 0

Topological Properties
Globularity: 0.0610541	Sterimol/B1: 2.41526	Sterimol/B2: 4.02731	Sterimol/B3: 4.51618
Sterimol/B4: 7.96381	Sterimol/L: 18.8817

Surface and Volume Properties
Accessible surface: 688.222	Positive charged surface: 382.678	Negative charged surface: 305.543	Volume: 384.25
Hydrophobic surface: 539.384	Hydrophilic surface: 148.838

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.