MMsINC Database Search


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MMsINC code: MMs02613900

Type: Neutral
Formula: C₂₂H₂₃N₅OS

SMILES:

s1cccc1C(=O)N1Cc2c(nc(nc2N2CCCCC2)-c2ccncc2)CC1

InChI:

InChI=1/C22H23N5OS/c28-22(19-5-4-14-29-19)27-13-8-18-17(15-27)21(26-11-2-1-3-12-26)25-20(24-18)16-6-9-23-10-7-16/h4-7,9-10,14H,1-3,8,11-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.943 kcal/mol

Physical Properties
Molecular Weight: 405.526 g/mol	logS: -4.65958	SlogP: 4.05527	Reactive groups: 0

Topological Properties
Globularity: 0.131928	Sterimol/B1: 2.3659	Sterimol/B2: 5.21187	Sterimol/B3: 5.82177
Sterimol/B4: 7.28234	Sterimol/L: 15.9711

Surface and Volume Properties
Accessible surface: 639.656	Positive charged surface: 446.449	Negative charged surface: 187.715	Volume: 383.125
Hydrophobic surface: 564.917	Hydrophilic surface: 74.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.