MMsINC Database Search


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MMsINC code: MMs00177635

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O4S/c1-12-6-8-14(9-7-12)24(22,23)19-15(10-11-16(19)20)17(21)18-13-4-2-3-5-13/h6-9,13,15H,2-5,10-11H2,1H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6835 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.53901	SlogP: 1.73352	Reactive groups: 0

Topological Properties
Globularity: 0.0705822	Sterimol/B1: 2.8544	Sterimol/B2: 2.99171	Sterimol/B3: 5.22752
Sterimol/B4: 6.47583	Sterimol/L: 17.0194

Surface and Volume Properties
Accessible surface: 587.894	Positive charged surface: 354.105	Negative charged surface: 233.79	Volume: 320.25
Hydrophobic surface: 480.995	Hydrophilic surface: 106.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.