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MMsINC code: MMs01606124

Type: Neutral
Formula: C₂₀H₂₂N₅O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1cc2[nH+]c(n(c2cc1)CC)COc1ncnc2c1cccc2

InChI:

InChI=1/C20H21N5O3S/c1-4-25-18-10-9-14(29(26,27)24(2)3)11-17(18)23-19(25)12-28-20-15-7-5-6-8-16(15)21-13-22-20/h5-11,13H,4,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.994 kcal/mol

Physical Properties
Molecular Weight: 412.494 g/mol	logS: -4.62587	SlogP: 2.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0588846	Sterimol/B1: 2.12964	Sterimol/B2: 3.0287	Sterimol/B3: 5.52805
Sterimol/B4: 7.51732	Sterimol/L: 19.1353

Surface and Volume Properties
Accessible surface: 663.685	Positive charged surface: 454.449	Negative charged surface: 203.745	Volume: 379.875
Hydrophobic surface: 451.125	Hydrophilic surface: 212.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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

MMs01606125
ENAMINE-ZINC05268423