MMsINC Database Search


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MMsINC code: MMs03682011

Type: Neutral
Formula: C₁₀H₁₁N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1C)C

InChI:

InChI=1/C10H11N3O2S2/c1-7-5-3-4-6-9(7)17(14,15)13-10-12-11-8(2)16-10/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1446 kcal/mol

Physical Properties
Molecular Weight: 269.349 g/mol	logS: -3.13769	SlogP: 1.95574	Reactive groups: 0

Topological Properties
Globularity: 0.186777	Sterimol/B1: 2.49683	Sterimol/B2: 2.61076	Sterimol/B3: 5.67854
Sterimol/B4: 6.37185	Sterimol/L: 12.0727

Surface and Volume Properties
Accessible surface: 443.114	Positive charged surface: 210.176	Negative charged surface: 232.939	Volume: 225.375
Hydrophobic surface: 337.134	Hydrophilic surface: 105.98

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.