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MMsINC code: MMs03650487

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc([N+](=O)[O-])c(N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C20H23N3O4S/c24-23(25)20-14-18(28(26,27)22-11-4-1-5-12-22)8-9-19(20)21-13-10-16-6-2-3-7-17(16)15-21/h2-3,6-9,14H,1,4-5,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.042 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.722	SlogP: 3.59847	Reactive groups: 0

Topological Properties
Globularity: 0.0786324	Sterimol/B1: 3.45634	Sterimol/B2: 4.33489	Sterimol/B3: 4.41186
Sterimol/B4: 5.83718	Sterimol/L: 18.3881

Surface and Volume Properties
Accessible surface: 632.209	Positive charged surface: 373.504	Negative charged surface: 258.706	Volume: 362.25
Hydrophobic surface: 503.87	Hydrophilic surface: 128.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.