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MMsINC code: MMs00157028

Type: Ionized
Formula: C₁₈H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCCC1)c1ccc(cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O4S/c22-21(23)17-7-3-15(4-8-17)16-5-9-18(10-6-16)26(24,25)19-11-14-20-12-1-2-13-20/h3-10,19H,1-2,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5898 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -4.86535	SlogP: 1.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0447605	Sterimol/B1: 3.56541	Sterimol/B2: 3.6028	Sterimol/B3: 3.68213
Sterimol/B4: 7.41267	Sterimol/L: 19.9525

Surface and Volume Properties
Accessible surface: 638.91	Positive charged surface: 375.163	Negative charged surface: 258.423	Volume: 347
Hydrophobic surface: 449.071	Hydrophilic surface: 189.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00157027
ASINEX-ZINC00754606