MMsINC Database Search


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MMsINC code: MMs02064839

Type: Ionized
Formula: C₂₀H₂₇N₄O₄S+

SMILES:

S(=O)(=O)(NCC([NH+]1CCN(CC1)C)c1ccc(cc1)C)c1ccc([N+](=O)[O-]
)cc1

InChI:

InChI=1/C20H26N4O4S/c1-16-3-5-17(6-4-16)20(23-13-11-22(2)12-14-23)15-21-29(27,28)19-9-7-18(8-10-19)24(25)26/h3-10,20-21H,11-15H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8809 kcal/mol

Physical Properties
Molecular Weight: 419.526 g/mol	logS: -4.17514	SlogP: 0.84862	Reactive groups: 0

Topological Properties
Globularity: 0.173515	Sterimol/B1: 2.26721	Sterimol/B2: 3.93032	Sterimol/B3: 6.11243
Sterimol/B4: 10.7002	Sterimol/L: 16.6698

Surface and Volume Properties
Accessible surface: 686.264	Positive charged surface: 425.749	Negative charged surface: 260.515	Volume: 394.25
Hydrophobic surface: 514.557	Hydrophilic surface: 171.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02064838
IFLAB-ZINC04850863