MMsINC Database Search


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MMsINC code: MMs01427781

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)N1CCC(CC1)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H24N2O4S/c1-13-8-11-19(12-9-13)17(21)7-10-18-24(22,23)16-5-3-15(4-6-16)14(2)20/h3-6,13,18H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5914 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.753	SlogP: 1.8161	Reactive groups: 0

Topological Properties
Globularity: 0.0726485	Sterimol/B1: 2.65212	Sterimol/B2: 3.68047	Sterimol/B3: 5.05966
Sterimol/B4: 7.21493	Sterimol/L: 17.3868

Surface and Volume Properties
Accessible surface: 617.967	Positive charged surface: 393.669	Negative charged surface: 224.298	Volume: 329.375
Hydrophobic surface: 440.769	Hydrophilic surface: 177.198

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.