MMsINC Database Search


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MMsINC code: MMs00117018

Type: Neutral
Formula: C₁₀H₁₁N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1)CC

InChI:

InChI=1/C10H11N3O2S2/c1-2-9-11-12-10(16-9)13-17(14,15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.32994 kcal/mol

Physical Properties
Molecular Weight: 269.349 g/mol	logS: -3.17899	SlogP: 1.90127	Reactive groups: 0

Topological Properties
Globularity: 0.0781171	Sterimol/B1: 3.62689	Sterimol/B2: 3.68194	Sterimol/B3: 3.99148
Sterimol/B4: 5.14617	Sterimol/L: 13.9134

Surface and Volume Properties
Accessible surface: 463.309	Positive charged surface: 236.103	Negative charged surface: 227.205	Volume: 225.5
Hydrophobic surface: 323.892	Hydrophilic surface: 139.417

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.