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MMsINC code: MMs00917996

Type: Neutral
Formula: C₂₁H₂₁N₄S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1c(cccc1C)C

InChI:

InChI=1/C21H20N4S/c1-14-5-4-6-15(2)19(14)24-21-20(16-7-9-17(26-3)10-8-16)23-18-13-22-11-12-25(18)21/h4-13,24H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.304 kcal/mol

Physical Properties
Molecular Weight: 361.493 g/mol	logS: -5.64868	SlogP: 4.91224	Reactive groups: 0

Topological Properties
Globularity: 0.169165	Sterimol/B1: 2.12135	Sterimol/B2: 2.71795	Sterimol/B3: 6.89156
Sterimol/B4: 9.20998	Sterimol/L: 15.0161

Surface and Volume Properties
Accessible surface: 619.659	Positive charged surface: 395.079	Negative charged surface: 224.58	Volume: 360.25
Hydrophobic surface: 488.943	Hydrophilic surface: 130.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs00917997
CHEMDIV-ZINC03896533