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MMsINC code: MMs02533502

Type: Neutral
Formula: C₂₄H₃₃N₃O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C24H33N3O3S/c1-20(2)18-25-31(29,30)23-11-8-21(9-12-23)10-13-24(28)27-16-14-26(15-17-27)19-22-6-4-3-5-7-22/h3-9,11-12,20,25H,10,13-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.318 kcal/mol

Physical Properties
Molecular Weight: 443.612 g/mol	logS: -3.75177	SlogP: 3.16427	Reactive groups: 0

Topological Properties
Globularity: 0.0305606	Sterimol/B1: 2.82464	Sterimol/B2: 4.16213	Sterimol/B3: 4.68673
Sterimol/B4: 6.73611	Sterimol/L: 22.7757

Surface and Volume Properties
Accessible surface: 776.118	Positive charged surface: 514.434	Negative charged surface: 261.684	Volume: 438.875
Hydrophobic surface: 622.597	Hydrophilic surface: 153.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02533503
NIH-ZINC04196839