MMsINC Database Search


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MMsINC code: MMs02912563

Type: Neutral
Formula: C₁₈H₂₁N₃O₆S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2
)cc1

InChI:

InChI=1/C18H21N3O6S2/c1-14-10-12-20(13-11-14)29(26,27)18-6-2-15(3-7-18)19-28(24,25)17-8-4-16(5-9-17)21(22)23/h2-9,14,19H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.332 kcal/mol

Physical Properties
Molecular Weight: 439.513 g/mol	logS: -5.01988	SlogP: 2.8162	Reactive groups: 0

Topological Properties
Globularity: 0.073917	Sterimol/B1: 3.58662	Sterimol/B2: 3.93047	Sterimol/B3: 5.39958
Sterimol/B4: 5.46526	Sterimol/L: 18.5583

Surface and Volume Properties
Accessible surface: 650.117	Positive charged surface: 340.006	Negative charged surface: 310.111	Volume: 367.875
Hydrophobic surface: 412.337	Hydrophilic surface: 237.78

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: 1

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Ions/Tautomers related molecules: no related molecules available.