MMsINC Database Search


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MMsINC code: MMs03306412

Type: Ionized
Formula: C₁₈H₂₁N₄O₅S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])
ccc1

InChI:

InChI=1/C18H20N4O5S/c1-20-8-10-21(11-9-20)28(26,27)17-7-2-4-14(12-17)18(23)19-15-5-3-6-16(13-15)22(24)25/h2-7,12-13H,8-11H2,1H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8216 kcal/mol

Physical Properties
Molecular Weight: 405.455 g/mol	logS: -4.081	SlogP: 0.3661	Reactive groups: 0

Topological Properties
Globularity: 0.0409327	Sterimol/B1: 2.39492	Sterimol/B2: 3.06144	Sterimol/B3: 5.8051
Sterimol/B4: 7.23608	Sterimol/L: 19.7817

Surface and Volume Properties
Accessible surface: 642.663	Positive charged surface: 374.618	Negative charged surface: 268.045	Volume: 360.125
Hydrophobic surface: 413.105	Hydrophilic surface: 229.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03306411
PUBCHEM-ZINC05557906