MMsINC Database Search


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MMsINC code: MMs00127304

Type: Neutral
Formula: C₁₀H₁₁N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)Cc1ccccc1)C

InChI:

InChI=1/C10H11N3O2S2/c1-8-11-12-10(16-8)13-17(14,15)7-9-5-3-2-4-6-9/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)=21.9761 kcal/mol

Physical Properties
Molecular Weight: 269.349 g/mol	logS: -2.92126	SlogP: 2.05482	Reactive groups: 0

Topological Properties
Globularity: 0.0433161	Sterimol/B1: 2.53429	Sterimol/B2: 3.21384	Sterimol/B3: 4.18015
Sterimol/B4: 5.41623	Sterimol/L: 14.9361

Surface and Volume Properties
Accessible surface: 460.695	Positive charged surface: 226.051	Negative charged surface: 234.644	Volume: 226.375
Hydrophobic surface: 343.101	Hydrophilic surface: 117.594

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.