MMsINC Database Search


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MMsINC code: MMs01393707

Type: Neutral
Formula: C₂₂H₂₅N₅O₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(nc1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H25N5O2S/c1-2-27(19-8-4-3-5-9-19)30(28,29)20-11-12-22(24-18-20)26-16-14-25(15-17-26)21-10-6-7-13-23-21/h3-13,18H,2,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.545 kcal/mol

Physical Properties
Molecular Weight: 423.541 g/mol	logS: -3.35375	SlogP: 3.0184	Reactive groups: 0

Topological Properties
Globularity: 0.0573844	Sterimol/B1: 2.37923	Sterimol/B2: 3.31428	Sterimol/B3: 6.32817
Sterimol/B4: 6.71406	Sterimol/L: 20.5404

Surface and Volume Properties
Accessible surface: 685.129	Positive charged surface: 452.044	Negative charged surface: 233.084	Volume: 397
Hydrophobic surface: 566.102	Hydrophilic surface: 119.027

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.