MMsINC Database Search


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MMsINC code: MMs01167497

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(=O)NCCOC

InChI:

InChI=1/C17H24N2O3S/c1-12(2)16(21)19-14(15(20)18-9-10-22-3)11-23-17(19)13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,20)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1269 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.17258	SlogP: 2.1433	Reactive groups: 0

Topological Properties
Globularity: 0.224119	Sterimol/B1: 2.73091	Sterimol/B2: 4.01466	Sterimol/B3: 6.77215
Sterimol/B4: 6.97839	Sterimol/L: 15.0315

Surface and Volume Properties
Accessible surface: 581.204	Positive charged surface: 417.851	Negative charged surface: 163.353	Volume: 328.625
Hydrophobic surface: 472.203	Hydrophilic surface: 109.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.