MMsINC Database Search


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MMsINC code: MMs00282871

Type: Neutral
Formula: C₁₂H₁₄N₄O₄S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C

InChI:

InChI=1/C12H14N4O4S2/c1-12(2,3)10-13-14-11(21-10)15-22(19,20)9-6-4-8(5-7-9)16(17)18/h4-7H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9635 kcal/mol

Physical Properties
Molecular Weight: 342.4 g/mol	logS: -4.37276	SlogP: 2.5446	Reactive groups: 0

Topological Properties
Globularity: 0.0942156	Sterimol/B1: 2.61361	Sterimol/B2: 4.87656	Sterimol/B3: 5.19316
Sterimol/B4: 5.67513	Sterimol/L: 14.3044

Surface and Volume Properties
Accessible surface: 536.203	Positive charged surface: 238.898	Negative charged surface: 297.305	Volume: 277.125
Hydrophobic surface: 288.259	Hydrophilic surface: 247.944

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.