MMsINC Database Search


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MMsINC code: MMs00812881

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8907 kcal/mol

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

Topological Properties
Globularity: 0.0247143	Sterimol/B1: 3.48033	Sterimol/B2: 3.53067	Sterimol/B3: 3.68319
Sterimol/B4: 4.89276	Sterimol/L: 20.9189

Surface and Volume Properties
Accessible surface: 613.05	Positive charged surface: 434.72	Negative charged surface: 178.329	Volume: 323
Hydrophobic surface: 466.054	Hydrophilic surface: 146.996

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.