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MMsINC code: MMs03775975

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)=80.6308 kcal/mol

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

Topological Properties
Globularity: 0.056813	Sterimol/B1: 3.4613	Sterimol/B2: 3.99258	Sterimol/B3: 4.40423
Sterimol/B4: 5.55214	Sterimol/L: 19.9043

Surface and Volume Properties
Accessible surface: 625.741	Positive charged surface: 439.859	Negative charged surface: 185.882	Volume: 350.375
Hydrophobic surface: 539.996	Hydrophilic surface: 85.745

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

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Parent related molecule:

MMs03775974
PUBCHEM-ZINC06508305