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MMsINC code: MMs01155946

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2446 kcal/mol

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

Topological Properties
Globularity: 0.0598912	Sterimol/B1: 3.00877	Sterimol/B2: 3.63106	Sterimol/B3: 3.82297
Sterimol/B4: 7.4642	Sterimol/L: 17.6646

Surface and Volume Properties
Accessible surface: 605.975	Positive charged surface: 434.529	Negative charged surface: 171.446	Volume: 334.625
Hydrophobic surface: 472.629	Hydrophilic surface: 133.346

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:

MMs01155945
COMGENEX-ZINC04732627