MMsINC Database Search


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MMsINC code: MMs02912554

Type: Neutral
Formula: C₁₁H₁₂N₄O₄S₂

SMILES:

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

InChI:

InChI=1/C11H12N4O4S2/c1-7(2)10-12-13-11(20-10)14-21(18,19)9-5-3-8(4-6-9)15(16)17/h3-7H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.504 kcal/mol

Physical Properties
Molecular Weight: 328.373 g/mol	logS: -4.17099	SlogP: 2.3705	Reactive groups: 0

Topological Properties
Globularity: 0.0826736	Sterimol/B1: 2.81461	Sterimol/B2: 3.677	Sterimol/B3: 4.42328
Sterimol/B4: 7.20975	Sterimol/L: 14.3628

Surface and Volume Properties
Accessible surface: 517.884	Positive charged surface: 225.084	Negative charged surface: 292.8	Volume: 262.625
Hydrophobic surface: 285.117	Hydrophilic surface: 232.767

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.