MMsINC Database Search


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MMsINC code: MMs01561479

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCCC1

InChI:

InChI=1/C17H26N2O3S2/c1-3-19(4-2)24(21,22)16-11-9-14(10-12-16)18-17(20)13-23-15-7-5-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0921 kcal/mol

Physical Properties
Molecular Weight: 370.538 g/mol	logS: -4.10275	SlogP: 3.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0434863	Sterimol/B1: 2.30671	Sterimol/B2: 2.82442	Sterimol/B3: 5.47997
Sterimol/B4: 6.332	Sterimol/L: 19.8896

Surface and Volume Properties
Accessible surface: 638.873	Positive charged surface: 419.436	Negative charged surface: 219.437	Volume: 351.5
Hydrophobic surface: 473.356	Hydrophilic surface: 165.517

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.