MMsINC Database Search


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MMsINC code: MMs02736159

Type: Neutral
Formula: C₁₉H₂₇NO₄S

SMILES:

S1CC(N(C(=O)c2cc(OC)ccc2)C1C(C)C)C(OCC(C)C)=O

InChI:

InChI=1/C19H27NO4S/c1-12(2)10-24-19(22)16-11-25-18(13(3)4)20(16)17(21)14-7-6-8-15(9-14)23-5/h6-9,12-13,16,18H,10-11H2,1-5H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.526 kcal/mol

Physical Properties
Molecular Weight: 365.494 g/mol	logS: -4.36652	SlogP: 3.4341	Reactive groups: 0

Topological Properties
Globularity: 0.076057	Sterimol/B1: 3.55499	Sterimol/B2: 4.4378	Sterimol/B3: 5.72547
Sterimol/B4: 5.73652	Sterimol/L: 16.4087

Surface and Volume Properties
Accessible surface: 622.759	Positive charged surface: 432.01	Negative charged surface: 190.749	Volume: 353.5
Hydrophobic surface: 468.919	Hydrophilic surface: 153.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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.