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CHEMBRIDGE-ZINC04846022

MMsINC code: MMs00802653

Type: Ionized
Formula: C₂₀H₂₄N₃O₃S+

SMILES:

s1cccc1/C(/O)=C/1\C(N(CC[NH+](CC)CC)C(=O)C\1=O)c1cccnc1

InChI:

InChI=1/C20H23N3O3S/c1-3-22(4-2)10-11-23-17(14-7-5-9-21-13-14)16(19(25)20(23)26)18(24)15-8-6-12-27-15/h5-9,12-13,17,24H,3-4,10-11H2,1-2H3/p+1/b18-16+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5947 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -2.93905	SlogP: 1.585	Reactive groups: 1

Topological Properties
Globularity: 0.0801592	Sterimol/B1: 3.31988	Sterimol/B2: 3.92456	Sterimol/B3: 4.46388
Sterimol/B4: 6.5464	Sterimol/L: 17.3317

Surface and Volume Properties
Accessible surface: 635.14	Positive charged surface: 399.546	Negative charged surface: 235.593	Volume: 374
Hydrophobic surface: 465.323	Hydrophilic surface: 169.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00802647
CHEMBRIDGE-ZINC04846022