MMsINC Database Search


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MMsINC code: MMs02231452

Type: Neutral
Formula: C₁₀H₈N₄O₄S

SMILES:

S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)c1nc(ncc1)N

InChI:

InChI=1/C10H8N4O4S/c11-10-12-6-5-9(13-10)19(17,18)8-3-1-7(2-4-8)14(15)16/h1-6H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1126 kcal/mol

Physical Properties
Molecular Weight: 280.264 g/mol	logS: -3.6764	SlogP: 0.7998	Reactive groups: 0

Topological Properties
Globularity: 0.131945	Sterimol/B1: 2.79778	Sterimol/B2: 3.71123	Sterimol/B3: 4.28065
Sterimol/B4: 5.32025	Sterimol/L: 13.1053

Surface and Volume Properties
Accessible surface: 455.574	Positive charged surface: 218.766	Negative charged surface: 236.808	Volume: 219.5
Hydrophobic surface: 204.017	Hydrophilic surface: 251.557

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.