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MMsINC code: MMs01155945

Type: Neutral
Formula: C₁₇H₂₃N₃O₃S

SMILES:

S1CC(N(C1)C(=O)c1ccccc1)C(=O)NCCN1CCOCC1

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)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.839 kcal/mol

Physical Properties
Molecular Weight: 349.455 g/mol	logS: -2.63318	SlogP: 0.6501	Reactive groups: 0

Topological Properties
Globularity: 0.0509949	Sterimol/B1: 3.07077	Sterimol/B2: 3.63539	Sterimol/B3: 4.01042
Sterimol/B4: 7.93743	Sterimol/L: 17.9928

Surface and Volume Properties
Accessible surface: 611.583	Positive charged surface: 433.904	Negative charged surface: 177.678	Volume: 327.875
Hydrophobic surface: 487.108	Hydrophilic surface: 124.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01155946
COMGENEX-ZINC04732627