MMsINC Database Search


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MMsINC code: MMs00136769

Type: Neutral
Formula: C₁₀H₁₁N₃O₃S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1)COC

InChI:

InChI=1/C10H11N3O3S2/c1-16-7-9-11-12-10(17-9)13-18(14,15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5125 kcal/mol

Physical Properties
Molecular Weight: 285.348 g/mol	logS: -2.93295	SlogP: 1.7517	Reactive groups: 0

Topological Properties
Globularity: 0.0612129	Sterimol/B1: 3.47198	Sterimol/B2: 3.77133	Sterimol/B3: 4.08397
Sterimol/B4: 5.15933	Sterimol/L: 14.8178

Surface and Volume Properties
Accessible surface: 481.98	Positive charged surface: 266.703	Negative charged surface: 215.277	Volume: 234.875
Hydrophobic surface: 345.073	Hydrophilic surface: 136.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.