MMsINC Database Search


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MMsINC code: MMs02187924

Type: Neutral
Formula: C₁₉H₂₆O₄S

SMILES:

S(OC1CCCCC1Oc1ccc(cc1)C(C)(C)C)(OCC#C)=O

InChI:

InChI=1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3/t17-,18+,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2374 kcal/mol

Physical Properties
Molecular Weight: 350.479 g/mol	logS: -6.09918	SlogP: 3.91921	Reactive groups: 0

Topological Properties
Globularity: 0.0645863	Sterimol/B1: 2.4778	Sterimol/B2: 4.90463	Sterimol/B3: 5.40502
Sterimol/B4: 5.70594	Sterimol/L: 17.6327

Surface and Volume Properties
Accessible surface: 642.865	Positive charged surface: 390.517	Negative charged surface: 252.348	Volume: 343.25
Hydrophobic surface: 506.889	Hydrophilic surface: 135.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.