MMsINC Database Search


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MMsINC code: MMs01622195

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

s1cccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC

InChI:

InChI=1/C17H20N2O4S2/c1-23-15-8-7-13(25(21,22)19-9-3-2-4-10-19)12-14(15)18-17(20)16-6-5-11-24-16/h5-8,11-12H,2-4,9-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3806 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.87963	SlogP: 3.1836	Reactive groups: 0

Topological Properties
Globularity: 0.0641723	Sterimol/B1: 1.969	Sterimol/B2: 2.92175	Sterimol/B3: 4.81722
Sterimol/B4: 9.80196	Sterimol/L: 16.6327

Surface and Volume Properties
Accessible surface: 614.079	Positive charged surface: 372.767	Negative charged surface: 241.313	Volume: 334
Hydrophobic surface: 518.195	Hydrophilic surface: 95.884

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.