MMsINC Database Search


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MMsINC code: MMs00718132

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S(Cc1ccccc1C)CCNC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C19H23NO3S/c1-15-5-3-4-6-16(15)14-24-12-11-20-19(21)13-23-18-9-7-17(22-2)8-10-18/h3-10H,11-14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7241 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.89191	SlogP: 3.69842	Reactive groups: 0

Topological Properties
Globularity: 0.0296236	Sterimol/B1: 2.09964	Sterimol/B2: 2.58472	Sterimol/B3: 5.49116
Sterimol/B4: 5.84456	Sterimol/L: 23.2323

Surface and Volume Properties
Accessible surface: 667.281	Positive charged surface: 440.843	Negative charged surface: 226.437	Volume: 342.125
Hydrophobic surface: 566.285	Hydrophilic surface: 100.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.