MMsINC Database Search


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MMsINC code: MMs02965424

Type: Neutral
Formula: C₁₇H₁₅N₅O₆S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1)c1ccc([N+](=O)[O-
])cc1

InChI:

InChI=1/C17H15N5O6S2/c1-12-10-11-18-17(19-12)21-30(27,28)15-6-2-13(3-7-15)20-29(25,26)16-8-4-14(5-9-16)22(23)24/h2-11,20H,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6426 kcal/mol

Physical Properties
Molecular Weight: 449.468 g/mol	logS: -5.31678	SlogP: 2.29482	Reactive groups: 0

Topological Properties
Globularity: 0.091769	Sterimol/B1: 3.82486	Sterimol/B2: 4.62785	Sterimol/B3: 4.84609
Sterimol/B4: 6.21904	Sterimol/L: 18.784

Surface and Volume Properties
Accessible surface: 646.888	Positive charged surface: 307.588	Negative charged surface: 339.3	Volume: 355.5
Hydrophobic surface: 376.84	Hydrophilic surface: 270.048

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: 1

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Ions/Tautomers related molecules: no related molecules available.