MMsINC Database Search


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MMsINC code: MMs01840561

Type: Neutral
Formula: C₁₀H₁₂N₄O₂S₃

SMILES:

s1c(nnc1SCCNS(=O)(=O)c1ccccc1)N

InChI:

InChI=1/C10H12N4O2S3/c11-9-13-14-10(18-9)17-7-6-12-19(15,16)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.12073 kcal/mol

Physical Properties
Molecular Weight: 316.43 g/mol	logS: -4.29943	SlogP: 1.1909	Reactive groups: 0

Topological Properties
Globularity: 0.055324	Sterimol/B1: 2.45972	Sterimol/B2: 3.20976	Sterimol/B3: 4.61187
Sterimol/B4: 6.38503	Sterimol/L: 16.8183

Surface and Volume Properties
Accessible surface: 525.852	Positive charged surface: 248.89	Negative charged surface: 276.962	Volume: 256.375
Hydrophobic surface: 277	Hydrophilic surface: 248.852

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.