MMsINC Database Search


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MMsINC code: MMs02149393

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

InChI=1/C16H20N2O4S3/c19-24(20,16-7-4-12-23-16)17-13-14-8-10-18(11-9-14)25(21,22)15-5-2-1-3-6-15/h1-7,12,14,17H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4782 kcal/mol

Physical Properties
Molecular Weight: 400.544 g/mol	logS: -3.52448	SlogP: 2.1273	Reactive groups: 0

Topological Properties
Globularity: 0.132873	Sterimol/B1: 2.52675	Sterimol/B2: 4.06526	Sterimol/B3: 4.45574
Sterimol/B4: 7.46164	Sterimol/L: 15.8491

Surface and Volume Properties
Accessible surface: 603.983	Positive charged surface: 304.545	Negative charged surface: 299.438	Volume: 340.625
Hydrophobic surface: 469.092	Hydrophilic surface: 134.891

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.