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MMsINC code: MMs01155948

Type: Ionized
Formula: C₁₇H₂₄N₃O₃S+

SMILES:

S1CC(N(C1)C(=O)c1ccccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C17H23N3O3S/c21-16(18-6-7-19-8-10-23-11-9-19)15-12-24-13-20(15)17(22)14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,18,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1591 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -2.60879	SlogP: -0.767	Reactive groups: 0

Topological Properties
Globularity: 0.0583778	Sterimol/B1: 2.19528	Sterimol/B2: 3.5567	Sterimol/B3: 4.11415
Sterimol/B4: 8.27681	Sterimol/L: 17.3335

Surface and Volume Properties
Accessible surface: 609.663	Positive charged surface: 432.609	Negative charged surface: 177.054	Volume: 333.375
Hydrophobic surface: 467.207	Hydrophilic surface: 142.456

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:

MMs01155947
COMGENEX-ZINC04732630