MMsINC Database Search


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MMsINC code: MMs02423760

Type: Ionized
Formula: C₂₁H₂₇N₄O₆S+

SMILES:

S(=O)(=O)(c1ccc(NC(=O)CNCCC[NH+]2CCOCC2)cc1)c1ccc([N+](=O)[O
-])cc1

InChI:

InChI=1/C21H26N4O6S/c26-21(16-22-10-1-11-24-12-14-31-15-13-24)23-17-2-6-19(7-3-17)32(29,30)20-8-4-18(5-9-20)25(27)28/h2-9,22H,1,10-16H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.01 kcal/mol

Physical Properties
Molecular Weight: 463.535 g/mol	logS: -4.47544	SlogP: 0.2609	Reactive groups: 0

Topological Properties
Globularity: 0.0422383	Sterimol/B1: 2.88943	Sterimol/B2: 2.93715	Sterimol/B3: 4.87829
Sterimol/B4: 9.18276	Sterimol/L: 21.5091

Surface and Volume Properties
Accessible surface: 769.208	Positive charged surface: 473.908	Negative charged surface: 295.299	Volume: 420.375
Hydrophobic surface: 526.6	Hydrophilic surface: 242.608

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Parent related molecule:

MMs02423759
NCID-ZINC04983425