MMsINC Database Search


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MMsINC code: MMs01431295

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NC1CCC(CC1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-3-24-16-8-10-17(11-9-16)25(22,23)19-13-12-18(21)20-15-6-4-14(2)5-7-15/h8-11,14-15,19H,3-7,12-13H2,1-2H3,(H,20,21)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6949 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.6413	SlogP: 2.4486	Reactive groups: 0

Topological Properties
Globularity: 0.0455761	Sterimol/B1: 2.35286	Sterimol/B2: 3.43195	Sterimol/B3: 4.10888
Sterimol/B4: 8.94049	Sterimol/L: 19.9697

Surface and Volume Properties
Accessible surface: 668.987	Positive charged surface: 448.403	Negative charged surface: 220.584	Volume: 352.625
Hydrophobic surface: 502.352	Hydrophilic surface: 166.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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.