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MMsINC code: MMs01388878

Type: Neutral
Formula: C₂₀H₂₁N₄O₃S+

SMILES:

S(CC(=O)N1CCOCC1)c1nc2c(cccc2)c(c1)C(=O)c1[nH+]ccn1C

InChI:

InChI=1/C20H20N4O3S/c1-23-7-6-21-20(23)19(26)15-12-17(22-16-5-3-2-4-14(15)16)28-13-18(25)24-8-10-27-11-9-24/h2-7,12H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1836 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -4.04261	SlogP: 1.9285	Reactive groups: 0

Topological Properties
Globularity: 0.0438359	Sterimol/B1: 2.35383	Sterimol/B2: 3.26564	Sterimol/B3: 5.66437
Sterimol/B4: 8.04558	Sterimol/L: 18.5834

Surface and Volume Properties
Accessible surface: 666.359	Positive charged surface: 490.717	Negative charged surface: 170.993	Volume: 368.25
Hydrophobic surface: 450.958	Hydrophilic surface: 215.401

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

MMs01388879
ENAMINE-ZINC03349809