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NIH-ZINC04166553

MMsINC code: MMs02533029

Type: Ionized
Formula: C₂₄H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H31N3O3S/c1-20-10-12-22(13-11-20)31(29,30)27-14-6-5-9-23(27)24(28)26-17-15-25(16-18-26)19-21-7-3-2-4-8-21/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7634 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 442.604 g/mol	logS: -4.38333	SlogP: 1.73192	Reactive groups: 0

Topological Properties
Globularity: 0.165768	Sterimol/B1: 2.56731	Sterimol/B2: 4.47848	Sterimol/B3: 5.29843
Sterimol/B4: 7.87512	Sterimol/L: 18.6615

Surface and Volume Properties
Accessible surface: 692.13	Positive charged surface: 477.534	Negative charged surface: 214.597	Volume: 435.75
Hydrophobic surface: 619.362	Hydrophilic surface: 72.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02533028
NIH-ZINC04166553