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MMsINC code: MMs01005251

Type: Neutral
Formula: C₁₇H₂₇N₃O₃S

SMILES:

s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)N(CC)CC)C

InChI:

InChI=1/C17H27N3O3S/c1-4-19(5-2)17(22)16(21)18-13(3)15(14-7-6-12-24-14)20-8-10-23-11-9-20/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,18,21)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.127 kcal/mol

Physical Properties
Molecular Weight: 353.487 g/mol	logS: -2.57526	SlogP: 1.59	Reactive groups: 0

Topological Properties
Globularity: 0.0943484	Sterimol/B1: 2.12324	Sterimol/B2: 5.52435	Sterimol/B3: 5.57116
Sterimol/B4: 5.89802	Sterimol/L: 16.2113

Surface and Volume Properties
Accessible surface: 599.46	Positive charged surface: 423.91	Negative charged surface: 175.55	Volume: 342.5
Hydrophobic surface: 479.283	Hydrophilic surface: 120.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01005252
CHEMDIV-ZINC06737115