MMsINC Database Search


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MMsINC code: MMs00091874

Type: Neutral
Formula: C₁₁H₁₂N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C11H12N4O4S2/c1-20(16,17)14-9-3-5-10(6-4-9)21(18,19)15-11-12-7-2-8-13-11/h2-8,14H,1H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.8042 kcal/mol

Physical Properties
Molecular Weight: 328.373 g/mol	logS: -2.3893	SlogP: 0.6489	Reactive groups: 0

Topological Properties
Globularity: 0.0720644	Sterimol/B1: 3.482	Sterimol/B2: 3.72797	Sterimol/B3: 4.6474
Sterimol/B4: 5.01356	Sterimol/L: 15.0079

Surface and Volume Properties
Accessible surface: 498.989	Positive charged surface: 277.99	Negative charged surface: 220.998	Volume: 259.625
Hydrophobic surface: 292.304	Hydrophilic surface: 206.685

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.