MMsINC Database Search


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MMsINC code: MMs00111620

Type: Neutral
Formula: C₁₂H₁₄N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C12H14N4O4S2/c1-9-7-8-13-12(14-9)16-22(19,20)11-5-3-10(4-6-11)15-21(2,17)18/h3-8,15H,1-2H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.6587 kcal/mol

Physical Properties
Molecular Weight: 342.4 g/mol	logS: -2.70269	SlogP: 0.95732	Reactive groups: 0

Topological Properties
Globularity: 0.119213	Sterimol/B1: 2.46538	Sterimol/B2: 2.80562	Sterimol/B3: 5.42678
Sterimol/B4: 6.80467	Sterimol/L: 15.4992

Surface and Volume Properties
Accessible surface: 535.712	Positive charged surface: 296.397	Negative charged surface: 239.316	Volume: 276.25
Hydrophobic surface: 334.347	Hydrophilic surface: 201.365

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.