MMsINC Database Search


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MMsINC code: MMs00080712

Type: Neutral
Formula: C₁₀H₁₂N₂O₂S₃

SMILES:

s1c2cc(S(=O)(=O)N(C)C)ccc2nc1SC

InChI:

InChI=1/C10H12N2O2S3/c1-12(2)17(13,14)7-4-5-8-9(6-7)16-10(11-8)15-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6447 kcal/mol

Physical Properties
Molecular Weight: 288.416 g/mol	logS: -3.60669	SlogP: 2.2685	Reactive groups: 0

Topological Properties
Globularity: 0.0686586	Sterimol/B1: 2.65653	Sterimol/B2: 3.09063	Sterimol/B3: 4.50989
Sterimol/B4: 5.22856	Sterimol/L: 14.8661

Surface and Volume Properties
Accessible surface: 480.385	Positive charged surface: 266.354	Negative charged surface: 214.031	Volume: 241.125
Hydrophobic surface: 358.466	Hydrophilic surface: 121.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.