MMsINC Database Search


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MMsINC code: MMs00333651

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(Nc1cc2c(n(S(=O)(=O)CC)c(C)c2C(=O)C)cc1)CC

InChI:

InChI=1/C15H20N2O5S2/c1-5-23(19,20)16-12-7-8-14-13(9-12)15(11(4)18)10(3)17(14)24(21,22)6-2/h7-9,16H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9149 kcal/mol

Physical Properties
Molecular Weight: 372.466 g/mol	logS: -2.90994	SlogP: 2.11172	Reactive groups: 0

Topological Properties
Globularity: 0.0969861	Sterimol/B1: 2.43575	Sterimol/B2: 4.39621	Sterimol/B3: 5.32941
Sterimol/B4: 7.41754	Sterimol/L: 15.2035

Surface and Volume Properties
Accessible surface: 581.909	Positive charged surface: 312.507	Negative charged surface: 264.656	Volume: 320.375
Hydrophobic surface: 373.905	Hydrophilic surface: 208.004

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