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MMsINC code: MMs01708111

Type: Neutral
Formula: C₂₀H₂₃N₄O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CN1C=Nc2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C20H22N4O3S/c1-16-6-8-17(9-7-16)28(26,27)24-12-10-22(11-13-24)15-23-14-21-19-5-3-2-4-18(19)20(23)25/h2-9,14H,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3844 kcal/mol

Physical Properties
Molecular Weight: 399.495 g/mol	logS: -3.8914	SlogP: 0.65752	Reactive groups: 0

Topological Properties
Globularity: 0.105651	Sterimol/B1: 2.37812	Sterimol/B2: 3.55279	Sterimol/B3: 5.34066
Sterimol/B4: 8.18592	Sterimol/L: 17.3551

Surface and Volume Properties
Accessible surface: 645.093	Positive charged surface: 406.539	Negative charged surface: 238.554	Volume: 371.75
Hydrophobic surface: 502.833	Hydrophilic surface: 142.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs01708112
ENAMINE-ZINC06876211