MMsINC Database Search


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MMsINC code: MMs02333798

Type: Neutral
Formula: C₁₇H₂₅NO₂S

SMILES:

S(C(C(=O)C)(CC)c1ccccc1)C(CCCC)C(=O)N

InChI:

InChI=1/C17H25NO2S/c1-4-6-12-15(16(18)20)21-17(5-2,13(3)19)14-10-8-7-9-11-14/h7-11,15H,4-6,12H2,1-3H3,(H2,18,20)/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.221 kcal/mol

Physical Properties
Molecular Weight: 307.458 g/mol	logS: -5.05599	SlogP: 3.9697	Reactive groups: 0

Topological Properties
Globularity: 0.156826	Sterimol/B1: 3.36574	Sterimol/B2: 3.38451	Sterimol/B3: 4.65958
Sterimol/B4: 7.53052	Sterimol/L: 14.147

Surface and Volume Properties
Accessible surface: 545.375	Positive charged surface: 335.618	Negative charged surface: 209.757	Volume: 310
Hydrophobic surface: 382.15	Hydrophilic surface: 163.225

Pharmacophoric Properties
Hydrogen bond donors: 1	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.