MMsINC Database Search


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MMsINC code: MMs01080295

Type: Neutral
Formula: C₁₈H₁₇N₅O₆S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1)c1ccccc1[N+](=
O)[O-]

InChI:

InChI=1/C18H17N5O6S2/c1-12-11-13(2)20-18(19-12)22-30(26,27)15-9-7-14(8-10-15)21-31(28,29)17-6-4-3-5-16(17)23(24)25/h3-11,21H,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.524 kcal/mol

Physical Properties
Molecular Weight: 463.495 g/mol	logS: -5.63017	SlogP: 2.60324	Reactive groups: 0

Topological Properties
Globularity: 0.154624	Sterimol/B1: 3.2964	Sterimol/B2: 3.80992	Sterimol/B3: 5.50046
Sterimol/B4: 8.10481	Sterimol/L: 15.2138

Surface and Volume Properties
Accessible surface: 618.762	Positive charged surface: 299.136	Negative charged surface: 319.626	Volume: 369.75
Hydrophobic surface: 378.728	Hydrophilic surface: 240.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.