MMsINC Database Search


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MMsINC code: MMs00246258

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NC1CCC(CC1)C

InChI:

InChI=1/C19H28N2O4S/c1-14-3-7-17(8-4-14)20-19(22)16-6-5-15(2)18(13-16)26(23,24)21-9-11-25-12-10-21/h5-6,13-14,17H,3-4,7-12H2,1-2H3,(H,20,22)/t14-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1071 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -3.88288	SlogP: 2.32442	Reactive groups: 0

Topological Properties
Globularity: 0.0434672	Sterimol/B1: 2.56431	Sterimol/B2: 3.92694	Sterimol/B3: 3.95331
Sterimol/B4: 7.16163	Sterimol/L: 19.6161

Surface and Volume Properties
Accessible surface: 634.203	Positive charged surface: 443.283	Negative charged surface: 190.92	Volume: 357.25
Hydrophobic surface: 515.07	Hydrophilic surface: 119.133

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.