MMsINC Database Search


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MMsINC code: MMs01072253

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S1CC(=O)N(CC(O)c2ccccc2)C1c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO3S/c1-22-15-9-7-14(8-10-15)18-19(17(21)12-23-18)11-16(20)13-5-3-2-4-6-13/h2-10,16,18,20H,11-12H2,1H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1801 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.06221	SlogP: 3.1938	Reactive groups: 0

Topological Properties
Globularity: 0.171957	Sterimol/B1: 2.32959	Sterimol/B2: 2.33916	Sterimol/B3: 5.21814
Sterimol/B4: 9.57098	Sterimol/L: 13.5329

Surface and Volume Properties
Accessible surface: 561.736	Positive charged surface: 339.707	Negative charged surface: 222.029	Volume: 311.25
Hydrophobic surface: 453.186	Hydrophilic surface: 108.55

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.