MMsINC Database Search


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MMsINC code: MMs02668759

Type: Neutral
Formula: C₁₇H₂₆O₄S

SMILES:

S(=O)(=O)(Cc1cc(OC)ccc1)C1C(CC(CC1O)(C)C)C

InChI:

InChI=1/C17H26O4S/c1-12-9-17(2,3)10-15(18)16(12)22(19,20)11-13-6-5-7-14(8-13)21-4/h5-8,12,15-16,18H,9-11H2,1-4H3/t12-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6582 kcal/mol

Physical Properties
Molecular Weight: 326.457 g/mol	logS: -3.50558	SlogP: 3.062	Reactive groups: 0

Topological Properties
Globularity: 0.0814901	Sterimol/B1: 2.14018	Sterimol/B2: 3.47702	Sterimol/B3: 4.54719
Sterimol/B4: 6.94983	Sterimol/L: 15.9541

Surface and Volume Properties
Accessible surface: 548.835	Positive charged surface: 372.627	Negative charged surface: 176.208	Volume: 312.375
Hydrophobic surface: 405.674	Hydrophilic surface: 143.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.