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MMsINC code: MMs00983416

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

s1c-2c(cc1C(=O)NCCCOCC)COc1c-2cccc1

InChI:

InChI=1/C17H19NO3S/c1-2-20-9-5-8-18-17(19)15-10-12-11-21-14-7-4-3-6-13(14)16(12)22-15/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4102 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.57726	SlogP: 3.7303	Reactive groups: 0

Topological Properties
Globularity: 0.00935279	Sterimol/B1: 2.39265	Sterimol/B2: 2.68112	Sterimol/B3: 3.63942
Sterimol/B4: 6.34719	Sterimol/L: 20.017

Surface and Volume Properties
Accessible surface: 595.647	Positive charged surface: 389.116	Negative charged surface: 206.531	Volume: 303.125
Hydrophobic surface: 493.617	Hydrophilic surface: 102.03

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.