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ENAMINE-ZINC06588804

MMsINC code: MMs01679793

Type: Ionized
Formula: C₁₉H₂₇N₄O₂S+

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H26N4O2S/c1-22(2)18(16-8-4-3-5-9-16)15-21-19-11-10-17(14-20-19)26(24,25)23-12-6-7-13-23/h3-5,8-11,14,18H,6-7,12-13,15H2,1-2H3,(H,20,21)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3101 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.517 g/mol	logS: -2.3418	SlogP: 1.2593	Reactive groups: 0

Topological Properties
Globularity: 0.0854022	Sterimol/B1: 2.82191	Sterimol/B2: 3.54783	Sterimol/B3: 5.27739
Sterimol/B4: 7.13067	Sterimol/L: 17.5914

Surface and Volume Properties
Accessible surface: 647.158	Positive charged surface: 451.016	Negative charged surface: 196.142	Volume: 370.5
Hydrophobic surface: 506.721	Hydrophilic surface: 140.437

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

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Parent related molecule:

MMs01679792
ENAMINE-ZINC06588804