MMsINC Database Search


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MMsINC code: MMs02527574

Type: Neutral
Formula: C₂₂H₂₇N₅O₄S

SMILES:

S(=O)(=O)(NCCC(=O)N1CCN(CC1)c1ncccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H27N5O4S/c1-17(28)27-11-8-18-16-19(5-6-20(18)27)32(30,31)24-10-7-22(29)26-14-12-25(13-15-26)21-4-2-3-9-23-21/h2-6,9,16,24H,7-8,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.483 kcal/mol

Physical Properties
Molecular Weight: 457.555 g/mol	logS: -2.3824	SlogP: 1.00777	Reactive groups: 0

Topological Properties
Globularity: 0.0401514	Sterimol/B1: 2.52347	Sterimol/B2: 2.61975	Sterimol/B3: 5.97885
Sterimol/B4: 7.61921	Sterimol/L: 23.1006

Surface and Volume Properties
Accessible surface: 748.732	Positive charged surface: 508.122	Negative charged surface: 240.61	Volume: 416.125
Hydrophobic surface: 577.542	Hydrophilic surface: 171.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.