MMsINC Database Search


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MMsINC code: MMs01529826

Type: Neutral
Formula: C₁₀H₁₄N₂O₄S₂

SMILES:

S(=O)(=O)(NC1CCS(=O)(=O)C1)c1ccc(N)cc1

InChI:

InChI=1/C10H14N2O4S2/c11-8-1-3-10(4-2-8)18(15,16)12-9-5-6-17(13,14)7-9/h1-4,9,12H,5-7,11H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3185 kcal/mol

Physical Properties
Molecular Weight: 290.364 g/mol	logS: -1.40552	SlogP: -0.2658	Reactive groups: 0

Topological Properties
Globularity: 0.130484	Sterimol/B1: 2.6025	Sterimol/B2: 4.68126	Sterimol/B3: 4.86095
Sterimol/B4: 5.10488	Sterimol/L: 12.7435

Surface and Volume Properties
Accessible surface: 458.049	Positive charged surface: 240.004	Negative charged surface: 218.045	Volume: 231.375
Hydrophobic surface: 238.52	Hydrophilic surface: 219.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.