MMsINC Database Search


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MMsINC code: MMs02190515

Type: Neutral
Formula: C₁₀H₁₁N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C10H11N3O2S2/c1-7-3-5-9(6-4-7)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)=12.7962 kcal/mol

Physical Properties
Molecular Weight: 269.349 g/mol	logS: -3.45114	SlogP: 1.95574	Reactive groups: 0

Topological Properties
Globularity: 0.0926202	Sterimol/B1: 2.43967	Sterimol/B2: 3.07624	Sterimol/B3: 4.07909
Sterimol/B4: 7.48673	Sterimol/L: 13.4199

Surface and Volume Properties
Accessible surface: 458.991	Positive charged surface: 220.481	Negative charged surface: 238.51	Volume: 225.75
Hydrophobic surface: 342.413	Hydrophilic surface: 116.578

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.