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IFLAB-ZINC05153222

MMsINC code: MMs02074827

Type: Ionized
Formula: C₂₂H₂₂N₃O₃S+

SMILES:

s1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H21N3O3S/c26-22(17-7-9-19(10-8-17)25(27)28)23-14-20(21-6-3-13-29-21)24-12-11-16-4-1-2-5-18(16)15-24/h1-10,13,20H,11-12,14-15H2,(H,23,26)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1865 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -5.72108	SlogP: 3.13047	Reactive groups: 0

Topological Properties
Globularity: 0.115031	Sterimol/B1: 2.54478	Sterimol/B2: 3.9774	Sterimol/B3: 4.3767
Sterimol/B4: 10.6275	Sterimol/L: 16.6215

Surface and Volume Properties
Accessible surface: 658.748	Positive charged surface: 352.413	Negative charged surface: 306.335	Volume: 383.375
Hydrophobic surface: 548.605	Hydrophilic surface: 110.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02074826
IFLAB-ZINC05153222