MMsINC Database Search


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MMsINC code: MMs01195547

Type: Neutral
Formula: C₂₂H₂₅N₅OS

SMILES:

s1c(C(=O)N(Cc2n(nc(c2)C)C)CCc2c3c([nH]c2)cccc3)c(nc1C)C

InChI:

InChI=1/C22H25N5OS/c1-14-11-18(26(4)25-14)13-27(22(28)21-15(2)24-16(3)29-21)10-9-17-12-23-20-8-6-5-7-19(17)20/h5-8,11-12,23H,9-10,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.504 kcal/mol

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -3.43678	SlogP: 4.79383	Reactive groups: 0

Topological Properties
Globularity: 0.100123	Sterimol/B1: 2.67232	Sterimol/B2: 3.09069	Sterimol/B3: 5.04358
Sterimol/B4: 10.1665	Sterimol/L: 15.8892

Surface and Volume Properties
Accessible surface: 661.958	Positive charged surface: 426.758	Negative charged surface: 231.158	Volume: 394
Hydrophobic surface: 562.848	Hydrophilic surface: 99.11

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.