MMsINC Database Search


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MMsINC code: MMs00148941

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C14H18N2O4S3/c1-3-16(4-2)23(19,20)13-9-7-12(8-10-13)15-22(17,18)14-6-5-11-21-14/h5-11,15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7645 kcal/mol

Physical Properties
Molecular Weight: 374.506 g/mol	logS: -3.57971	SlogP: 2.5794	Reactive groups: 0

Topological Properties
Globularity: 0.114726	Sterimol/B1: 2.35144	Sterimol/B2: 3.62643	Sterimol/B3: 4.53445
Sterimol/B4: 6.65868	Sterimol/L: 15.3208

Surface and Volume Properties
Accessible surface: 563.523	Positive charged surface: 283.773	Negative charged surface: 279.749	Volume: 315.75
Hydrophobic surface: 385.375	Hydrophilic surface: 178.148

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.