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MMsINC code: MMs02788328

Type: Ionized
Formula: C₁₈H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O4S/c1-15-5-7-18(8-6-15)26(24,25)20-11-9-19(10-12-20)14-16-3-2-4-17(13-16)21(22)23/h2-8,13H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2586 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -4.35283	SlogP: 1.25902	Reactive groups: 0

Topological Properties
Globularity: 0.130373	Sterimol/B1: 2.24439	Sterimol/B2: 3.20508	Sterimol/B3: 4.92749
Sterimol/B4: 8.33702	Sterimol/L: 16.2843

Surface and Volume Properties
Accessible surface: 601.209	Positive charged surface: 339.445	Negative charged surface: 261.763	Volume: 346.375
Hydrophobic surface: 436.97	Hydrophilic surface: 164.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02788327
PUBCHEM-ZINC01209044