MMsINC Database Search


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MMsINC code: MMs00499960

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S1CC(=O)N(CCc2ccccc2)C1c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H19NO3S/c1-23-19(22)16-9-7-15(8-10-16)18-20(17(21)13-24-18)12-11-14-5-3-2-4-6-14/h2-10,18H,11-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1842 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -4.65757	SlogP: 3.38537	Reactive groups: 0

Topological Properties
Globularity: 0.127579	Sterimol/B1: 2.48939	Sterimol/B2: 4.47491	Sterimol/B3: 5.15956
Sterimol/B4: 8.48191	Sterimol/L: 14.8112

Surface and Volume Properties
Accessible surface: 600.241	Positive charged surface: 364.114	Negative charged surface: 236.127	Volume: 325
Hydrophobic surface: 484.429	Hydrophilic surface: 115.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.