MMsINC Database Search


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MMsINC code: MMs00235162

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)NCCc2ccccc2C)cc1

InChI:

InChI=1/C18H22N2O4S2/c1-14-4-2-3-5-15(14)12-13-19-25(21,22)17-8-10-18(11-9-17)26(23,24)20-16-6-7-16/h2-5,8-11,16,19-20H,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8441 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -3.91651	SlogP: 1.95669	Reactive groups: 0

Topological Properties
Globularity: 0.100206	Sterimol/B1: 2.13729	Sterimol/B2: 5.37649	Sterimol/B3: 5.62897
Sterimol/B4: 6.59113	Sterimol/L: 17.0363

Surface and Volume Properties
Accessible surface: 652.926	Positive charged surface: 340.368	Negative charged surface: 312.557	Volume: 352.375
Hydrophobic surface: 445.967	Hydrophilic surface: 206.959

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.