MMsINC Database Search


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MMsINC code: MMs00559346

Type: Neutral
Formula: C₁₉H₂₃NO₅S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccc(OC(C)C)cc1)Cc1ccccc1

InChI:

InChI=1/C19H23NO5S/c1-14(2)25-17-10-8-16(9-11-17)18(12-19(21)22)20-26(23,24)13-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.974 kcal/mol

Physical Properties
Molecular Weight: 377.461 g/mol	logS: -3.51736	SlogP: 3.4711	Reactive groups: 0

Topological Properties
Globularity: 0.0810325	Sterimol/B1: 4.00289	Sterimol/B2: 4.25146	Sterimol/B3: 4.57125
Sterimol/B4: 7.81618	Sterimol/L: 17.6927

Surface and Volume Properties
Accessible surface: 633.834	Positive charged surface: 380.299	Negative charged surface: 253.535	Volume: 349.625
Hydrophobic surface: 448.265	Hydrophilic surface: 185.569

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00559347
CHEMBLOCK-ZINC04580874