MMsINC Database Search


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MMsINC code: MMs00164521

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C17H20N2O4S2/c20-24(21,14-15-6-2-1-3-7-15)18-16-8-10-17(11-9-16)25(22,23)19-12-4-5-13-19/h1-3,6-11,18H,4-5,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6673 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.4567	SlogP: 2.6794	Reactive groups: 0

Topological Properties
Globularity: 0.0613862	Sterimol/B1: 3.59074	Sterimol/B2: 3.63811	Sterimol/B3: 4.37204
Sterimol/B4: 4.96918	Sterimol/L: 18.7162

Surface and Volume Properties
Accessible surface: 611.734	Positive charged surface: 358.205	Negative charged surface: 253.528	Volume: 331.5
Hydrophobic surface: 475.554	Hydrophilic surface: 136.18

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.