MMsINC Database Search


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MMsINC code: MMs00539064

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

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

InChI:

InChI=1/C19H23NO4S/c1-3-24-19(21)13-18(17-11-9-15(2)10-12-17)20-25(22,23)14-16-7-5-4-6-8-16/h4-12,18,20H,3,13-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3465 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -4.02602	SlogP: 3.47082	Reactive groups: 1

Topological Properties
Globularity: 0.113977	Sterimol/B1: 1.969	Sterimol/B2: 3.19783	Sterimol/B3: 4.85015
Sterimol/B4: 12.3397	Sterimol/L: 15.6205

Surface and Volume Properties
Accessible surface: 641.338	Positive charged surface: 393.531	Negative charged surface: 247.807	Volume: 344.125
Hydrophobic surface: 536.642	Hydrophilic surface: 104.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.