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MMsINC code: MMs01667762

Type: Ionized
Formula: C₂₂H₂₈N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNCC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H28N3O3S/c23-29(27,28)21-8-6-18(7-9-21)10-13-24-17-22(26)25-14-11-20(12-15-25)16-19-4-2-1-3-5-19/h1-9,20,24H,10-17H2,(H-,23,27,28)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0301 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -4.27596	SlogP: 2.27154	Reactive groups: 0

Topological Properties
Globularity: 0.0372298	Sterimol/B1: 2.62224	Sterimol/B2: 3.24319	Sterimol/B3: 4.2024
Sterimol/B4: 8.29004	Sterimol/L: 22.5308

Surface and Volume Properties
Accessible surface: 728.284	Positive charged surface: 443.729	Negative charged surface: 284.555	Volume: 403.375
Hydrophobic surface: 572.067	Hydrophilic surface: 156.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs01667760
ENAMINE-ZINC06530519