MMsINC Database Search


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MMsINC code: MMs00812879

Type: Neutral
Formula: C₁₇H₂₈O₃S

SMILES:

S(=O)(CC(O)COc1ccc(cc1)C(C)(C)C)CCCC

InChI:

InChI=1/C17H28O3S/c1-5-6-11-21(19)13-15(18)12-20-16-9-7-14(8-10-16)17(2,3)4/h7-10,15,18H,5-6,11-13H2,1-4H3/t15-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8847 kcal/mol

Physical Properties
Molecular Weight: 312.474 g/mol	logS: -4.55715	SlogP: 3.2726	Reactive groups: 0

Topological Properties
Globularity: 0.0235871	Sterimol/B1: 3.48498	Sterimol/B2: 3.48515	Sterimol/B3: 3.68641
Sterimol/B4: 4.86872	Sterimol/L: 20.8984

Surface and Volume Properties
Accessible surface: 620.648	Positive charged surface: 438.69	Negative charged surface: 181.959	Volume: 324.5
Hydrophobic surface: 477.056	Hydrophilic surface: 143.592

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