MMsINC Database Search


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MMsINC code: MMs01171004

Type: Neutral
Formula: C₁₇H₂₃NO₃S

SMILES:

S1CC(N(C(=O)CC)C1c1ccccc1)C(OCCCC)=O

InChI:

InChI=1/C17H23NO3S/c1-3-5-11-21-17(20)14-12-22-16(18(14)15(19)4-2)13-9-7-6-8-10-13/h6-10,14,16H,3-5,11-12H2,1-2H3/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5835 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -4.10797	SlogP: 3.478	Reactive groups: 0

Topological Properties
Globularity: 0.10419	Sterimol/B1: 3.69014	Sterimol/B2: 4.98154	Sterimol/B3: 5.1234
Sterimol/B4: 5.31545	Sterimol/L: 17.718

Surface and Volume Properties
Accessible surface: 588.858	Positive charged surface: 387.7	Negative charged surface: 201.157	Volume: 316.625
Hydrophobic surface: 466.029	Hydrophilic surface: 122.829

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