MMsINC Database Search


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MMsINC code: MMs02038706

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C15H20N2O5S2/c18-15(16-13-6-9-23(19,20)11-13)12-4-3-5-14(10-12)24(21,22)17-7-1-2-8-17/h3-5,10,13H,1-2,6-9,11H2,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9225 kcal/mol

Physical Properties
Molecular Weight: 372.466 g/mol	logS: -2.45873	SlogP: 0.388	Reactive groups: 0

Topological Properties
Globularity: 0.0740091	Sterimol/B1: 2.33936	Sterimol/B2: 2.84832	Sterimol/B3: 5.32553
Sterimol/B4: 7.24398	Sterimol/L: 17.1793

Surface and Volume Properties
Accessible surface: 588.964	Positive charged surface: 339.541	Negative charged surface: 249.424	Volume: 314
Hydrophobic surface: 419.011	Hydrophilic surface: 169.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.