MMsINC Database Search


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MMsINC code: MMs02676916

Type: Neutral
Formula: C₁₀H₁₄N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCS(=O)(=O)CC1)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3225 kcal/mol

Physical Properties
Molecular Weight: 290.364 g/mol	logS: -1.27933	SlogP: -0.3121	Reactive groups: 0

Topological Properties
Globularity: 0.0915337	Sterimol/B1: 2.61837	Sterimol/B2: 3.99504	Sterimol/B3: 4.01356
Sterimol/B4: 5.02514	Sterimol/L: 14.4567

Surface and Volume Properties
Accessible surface: 456.504	Positive charged surface: 248.277	Negative charged surface: 208.227	Volume: 234
Hydrophobic surface: 270.308	Hydrophilic surface: 186.196

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.