MMsINC Database Search


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MMsINC code: MMs00707713

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(C(C(=O)NCCOC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NO2S/c1-20-13-12-18-17(19)16(14-8-4-2-5-9-14)21-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3953 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.48939	SlogP: 3.3781	Reactive groups: 0

Topological Properties
Globularity: 0.15118	Sterimol/B1: 2.61495	Sterimol/B2: 2.72284	Sterimol/B3: 5.69035
Sterimol/B4: 7.38174	Sterimol/L: 15.7144

Surface and Volume Properties
Accessible surface: 560.9	Positive charged surface: 367.408	Negative charged surface: 193.493	Volume: 297.375
Hydrophobic surface: 493.835	Hydrophilic surface: 67.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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.