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ENAMINE-ZINC03173165

MMsINC code: MMs01294912

Type: Neutral
Formula: C₂₅H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C25H27N3O3S/c29-25(28-16-14-27(15-17-28)20-22-10-5-2-6-11-22)23-12-7-13-24(18-23)32(30,31)26-19-21-8-3-1-4-9-21/h1-13,18,26H,14-17,19-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1294 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 450.583 g/mol	logS: -4.82114	SlogP: 2.2388	Reactive groups: 0

Topological Properties
Globularity: 0.0737886	Sterimol/B1: 2.75566	Sterimol/B2: 4.13398	Sterimol/B3: 4.64979
Sterimol/B4: 7.30845	Sterimol/L: 22.1015

Surface and Volume Properties
Accessible surface: 761.886	Positive charged surface: 461.548	Negative charged surface: 300.337	Volume: 439.625
Hydrophobic surface: 626.39	Hydrophilic surface: 135.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01294913
ENAMINE-ZINC03173165