MMsINC Database Search


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MMsINC code: MMs01696050

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

S(Cc1ccccc1)c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H20N2O4S2/c1-3-18(4-2)25(22,23)15-10-11-17(16(12-15)19(20)21)24-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.183 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -5.53239	SlogP: 4.184	Reactive groups: 0

Topological Properties
Globularity: 0.0749725	Sterimol/B1: 2.44342	Sterimol/B2: 4.51953	Sterimol/B3: 5.69734
Sterimol/B4: 6.09462	Sterimol/L: 18.0343

Surface and Volume Properties
Accessible surface: 608.441	Positive charged surface: 312.583	Negative charged surface: 295.858	Volume: 339.75
Hydrophobic surface: 420.234	Hydrophilic surface: 188.207

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