MMsINC Database Search


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MMsINC code: MMs01724336

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

s1cc(nc1C)-c1cc(NC(=O)c2cccnc2N2CCCC2)ccc1

InChI:

InChI=1/C20H20N4OS/c1-14-22-18(13-26-14)15-6-4-7-16(12-15)23-20(25)17-8-5-9-21-19(17)24-10-2-3-11-24/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.207 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -4.14488	SlogP: 4.36602	Reactive groups: 0

Topological Properties
Globularity: 0.102177	Sterimol/B1: 2.34003	Sterimol/B2: 2.55344	Sterimol/B3: 5.46553
Sterimol/B4: 9.49829	Sterimol/L: 15.2796

Surface and Volume Properties
Accessible surface: 633.536	Positive charged surface: 407.118	Negative charged surface: 226.417	Volume: 349.125
Hydrophobic surface: 585.178	Hydrophilic surface: 48.358

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.