MMsINC Database Search


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MMsINC code: MMs02718901

Type: Neutral
Formula: C₁₀H₁₀IN₃O₂S₂

SMILES:

Ic1ccc(S(=O)(=O)Nc2sc(nn2)CC)cc1

InChI:

InChI=1/C10H10IN3O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.59274 kcal/mol

Physical Properties
Molecular Weight: 395.245 g/mol	logS: -4.17051	SlogP: 2.50587	Reactive groups: 0

Topological Properties
Globularity: 0.07794	Sterimol/B1: 3.64865	Sterimol/B2: 3.65793	Sterimol/B3: 5.32029
Sterimol/B4: 5.5437	Sterimol/L: 14.6335

Surface and Volume Properties
Accessible surface: 510.643	Positive charged surface: 209.41	Negative charged surface: 301.233	Volume: 255.5
Hydrophobic surface: 371.226	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.