MMsINC Database Search


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MMsINC code: MMs00534496

Type: Neutral
Formula: C₁₇H₁₃N₃O₅S₂

SMILES:

s1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C17H13N3O5S2/c21-17(18-12-5-2-1-3-6-12)16-10-15(11-26-16)27(24,25)19-13-7-4-8-14(9-13)20(22)23/h1-11,19H,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.753 kcal/mol

Physical Properties
Molecular Weight: 403.439 g/mol	logS: -5.61361	SlogP: 3.7094	Reactive groups: 0

Topological Properties
Globularity: 0.064618	Sterimol/B1: 3.67707	Sterimol/B2: 4.46154	Sterimol/B3: 5.19697
Sterimol/B4: 6.1103	Sterimol/L: 17.1602

Surface and Volume Properties
Accessible surface: 604.005	Positive charged surface: 247.593	Negative charged surface: 356.412	Volume: 330
Hydrophobic surface: 401.612	Hydrophilic surface: 202.393

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.