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MMsINC code: MMs02970177

Type: Ionized
Formula: C₁₉H₂₇N₄O₂S+

SMILES:

S(=O)(=O)(NCC([NH+]1CCN(CC1)c1ccccc1)c1cccnc1)CC

InChI:

InChI=1/C19H26N4O2S/c1-2-26(24,25)21-16-19(17-7-6-10-20-15-17)23-13-11-22(12-14-23)18-8-4-3-5-9-18/h3-10,15,19,21H,2,11-14,16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7124 kcal/mol

Physical Properties
Molecular Weight: 375.517 g/mol	logS: -1.98006	SlogP: 0.5626	Reactive groups: 0

Topological Properties
Globularity: 0.201296	Sterimol/B1: 2.32712	Sterimol/B2: 2.76916	Sterimol/B3: 5.58375
Sterimol/B4: 11.8295	Sterimol/L: 15.1921

Surface and Volume Properties
Accessible surface: 629.493	Positive charged surface: 418.056	Negative charged surface: 211.437	Volume: 366.875
Hydrophobic surface: 492.118	Hydrophilic surface: 137.375

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02970176
PUBCHEM-ZINC02972688