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MMsINC code: MMs01964185

Type: Neutral
Formula: C₂₀H₂₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1N1CCN(CC1)Cc1nc2c(n1C)cccc2)C

InChI:

InChI=1/C20H25N5O2S/c1-23-18-9-5-3-7-16(18)21-20(23)15-24-11-13-25(14-12-24)19-10-6-4-8-17(19)22-28(2,26)27/h3-10,22H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.275 kcal/mol

Physical Properties
Molecular Weight: 399.519 g/mol	logS: -3.11043	SlogP: 2.8926	Reactive groups: 0

Topological Properties
Globularity: 0.0961668	Sterimol/B1: 2.54675	Sterimol/B2: 3.01694	Sterimol/B3: 5.77639
Sterimol/B4: 7.52451	Sterimol/L: 17.8174

Surface and Volume Properties
Accessible surface: 643.063	Positive charged surface: 406.223	Negative charged surface: 236.84	Volume: 372.625
Hydrophobic surface: 517.714	Hydrophilic surface: 125.349

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

MMs01964186
IBS-ZINC06665140