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MMsINC code: MMs03561925

Type: Ionized
Formula: C₁₉H₂₄N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCc1ccncc1)\C=C\c1ccccc1

InChI:

InChI=1/C19H23N3O2S/c23-25(24,17-9-18-4-2-1-3-5-18)22-15-13-21(14-16-22)12-8-19-6-10-20-11-7-19/h1-7,9-11,17H,8,12-16H2/p+1/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5267 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -2.10862	SlogP: 0.82527	Reactive groups: 0

Topological Properties
Globularity: 0.0683651	Sterimol/B1: 2.27536	Sterimol/B2: 3.81046	Sterimol/B3: 3.92225
Sterimol/B4: 7.33699	Sterimol/L: 19.6537

Surface and Volume Properties
Accessible surface: 645.835	Positive charged surface: 435.231	Negative charged surface: 210.605	Volume: 351.625
Hydrophobic surface: 540.795	Hydrophilic surface: 105.04

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

search links for this molecule:

Parent related molecule:

MMs03561924
PUBCHEM-ZINC06143259