MMsINC Database Search


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MMsINC code: MMs02933258

Type: Neutral
Formula: C₂₀H₂₇N₃O₆S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N(CCCC)CCCC)cc1)c1ccc([N+](=O)[O-]
)cc1

InChI:

InChI=1/C20H27N3O6S2/c1-3-5-15-22(16-6-4-2)31(28,29)20-11-7-17(8-12-20)21-30(26,27)19-13-9-18(10-14-19)23(24)25/h7-14,21H,3-6,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2894 kcal/mol

Physical Properties
Molecular Weight: 469.583 g/mol	logS: -5.83891	SlogP: 3.9865	Reactive groups: 0

Topological Properties
Globularity: 0.0924883	Sterimol/B1: 2.41639	Sterimol/B2: 4.24107	Sterimol/B3: 4.59807
Sterimol/B4: 10.3404	Sterimol/L: 18.05

Surface and Volume Properties
Accessible surface: 724.598	Positive charged surface: 396.134	Negative charged surface: 328.464	Volume: 412.625
Hydrophobic surface: 465.844	Hydrophilic surface: 258.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.