MMsINC Database Search


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MMsINC code: MMs00444245

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C17H22N2O3S2/c1-5-19(6-2)24(21,22)14-10-16(23-11-14)17(20)18-15-9-12(3)7-8-13(15)4/h7-11H,5-6H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9596 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -4.36391	SlogP: 3.64774	Reactive groups: 0

Topological Properties
Globularity: 0.0517727	Sterimol/B1: 2.16916	Sterimol/B2: 3.60313	Sterimol/B3: 6.17019
Sterimol/B4: 6.18042	Sterimol/L: 16.5538

Surface and Volume Properties
Accessible surface: 614.118	Positive charged surface: 336.543	Negative charged surface: 277.575	Volume: 338.125
Hydrophobic surface: 487.857	Hydrophilic surface: 126.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.