MMsINC Database Search


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MMsINC code: MMs01328601

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC2CCCCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H22N2O4S/c20-16(18-13-8-4-2-1-3-5-9-13)12-19-17(21)14-10-6-7-11-15(14)24(19,22)23/h6-7,10-11,13H,1-5,8-9,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3401 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.50062	SlogP: 2.0602	Reactive groups: 0

Topological Properties
Globularity: 0.109973	Sterimol/B1: 2.83266	Sterimol/B2: 3.34181	Sterimol/B3: 4.72803
Sterimol/B4: 5.95129	Sterimol/L: 16.0424

Surface and Volume Properties
Accessible surface: 575.896	Positive charged surface: 344.927	Negative charged surface: 230.968	Volume: 312.125
Hydrophobic surface: 438.443	Hydrophilic surface: 137.453

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.