MMsINC Database Search


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MMsINC code: MMs01693995

Type: Neutral
Formula: C₁₂H₁₆N₂O₆S₂

SMILES:

S(CCO)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H16N2O6S2/c15-5-8-21-12-2-1-10(9-11(12)14(16)17)22(18,19)13-3-6-20-7-4-13/h1-2,9,15H,3-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7134 kcal/mol

Physical Properties
Molecular Weight: 348.4 g/mol	logS: -3.19901	SlogP: 0.7001	Reactive groups: 0

Topological Properties
Globularity: 0.0569593	Sterimol/B1: 3.16125	Sterimol/B2: 3.67148	Sterimol/B3: 4.15052
Sterimol/B4: 6.58745	Sterimol/L: 15.932

Surface and Volume Properties
Accessible surface: 535.121	Positive charged surface: 328.632	Negative charged surface: 206.489	Volume: 282.25
Hydrophobic surface: 320.495	Hydrophilic surface: 214.626

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.