MMsINC Database Search


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MMsINC code: MMs01982812

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N1CCOCC1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H28N2O4S/c1-19(2,3)15-6-8-16(9-7-15)26(23,24)21-10-4-5-17(21)18(22)20-11-13-25-14-12-20/h6-9,17H,4-5,10-14H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.469 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -4.22846	SlogP: 1.996	Reactive groups: 0

Topological Properties
Globularity: 0.106662	Sterimol/B1: 2.55738	Sterimol/B2: 3.72375	Sterimol/B3: 4.48811
Sterimol/B4: 7.18284	Sterimol/L: 16.2138

Surface and Volume Properties
Accessible surface: 625.676	Positive charged surface: 439.138	Negative charged surface: 186.538	Volume: 359.75
Hydrophobic surface: 493.915	Hydrophilic surface: 131.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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.