MMsINC Database Search


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MMsINC code: MMs01725090

Type: Neutral
Formula: C₉H₁₀N₄O₂S₂

SMILES:

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

InChI:

InChI=1/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3738 kcal/mol

Physical Properties
Molecular Weight: 270.337 g/mol	logS: -2.6981	SlogP: 1.22952	Reactive groups: 0

Topological Properties
Globularity: 0.0959901	Sterimol/B1: 2.79088	Sterimol/B2: 2.96935	Sterimol/B3: 4.21127
Sterimol/B4: 6.91674	Sterimol/L: 12.9605

Surface and Volume Properties
Accessible surface: 448.071	Positive charged surface: 224.63	Negative charged surface: 223.441	Volume: 218.625
Hydrophobic surface: 268.248	Hydrophilic surface: 179.823

Pharmacophoric Properties
Hydrogen bond donors: 2	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.