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MMsINC code: MMs01653544

Type: Neutral
Formula: C₂₁H₂₄N₃O₃S+

SMILES:

S(CC(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H23N3O3S/c25-21(17-28-20-10-8-19(9-11-20)24(26)27)23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4911 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -5.55915	SlogP: 2.1274	Reactive groups: 0

Topological Properties
Globularity: 0.0378149	Sterimol/B1: 2.72824	Sterimol/B2: 3.43081	Sterimol/B3: 3.99821
Sterimol/B4: 8.65324	Sterimol/L: 20.669

Surface and Volume Properties
Accessible surface: 709.842	Positive charged surface: 415.078	Negative charged surface: 294.764	Volume: 384.25
Hydrophobic surface: 527.521	Hydrophilic surface: 182.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules

MMs01653545
ENAMINE-ZINC06083400