MMsINC Database Search


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MMsINC code: MMs00406692

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S1CC(=O)N(Cc2occc2)C1c1ccc(cc1)C(=O)NC(COC)C

InChI:

InChI=1/C19H22N2O4S/c1-13(11-24-2)20-18(23)14-5-7-15(8-6-14)19-21(17(22)12-26-19)10-16-4-3-9-25-16/h3-9,13,19H,10-12H2,1-2H3,(H,20,23)/t13-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0208 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.58192	SlogP: 3.1804	Reactive groups: 0

Topological Properties
Globularity: 0.0823264	Sterimol/B1: 3.04038	Sterimol/B2: 3.09529	Sterimol/B3: 4.94256
Sterimol/B4: 7.7323	Sterimol/L: 17.7545

Surface and Volume Properties
Accessible surface: 649.512	Positive charged surface: 409.874	Negative charged surface: 239.638	Volume: 352.5
Hydrophobic surface: 503.153	Hydrophilic surface: 146.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.