MMsINC Database Search


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MMsINC code: MMs02423759

Type: Neutral
Formula: C₂₁H₂₆N₄O₆S

SMILES:

S(=O)(=O)(c1ccc(NC(=O)CNCCCN2CCOCC2)cc1)c1ccc([N+](=O)[O-])c
c1

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.044 kcal/mol

Physical Properties
Molecular Weight: 462.527 g/mol	logS: -4.49983	SlogP: 1.678	Reactive groups: 0

Topological Properties
Globularity: 0.0395005	Sterimol/B1: 4.33262	Sterimol/B2: 4.46201	Sterimol/B3: 4.7997
Sterimol/B4: 5.3582	Sterimol/L: 24.4045

Surface and Volume Properties
Accessible surface: 761.543	Positive charged surface: 470.782	Negative charged surface: 290.761	Volume: 412.25
Hydrophobic surface: 545.674	Hydrophilic surface: 215.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules

MMs02423760
NCID-ZINC04983425