MMsINC Database Search


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MMsINC code: MMs03269574

Type: Neutral
Formula: C₁₈H₃₀O₅S

SMILES:

S(O)(=O)(=O)CCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C18H30O5S/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)23-11-10-22-12-13-24(19,20)21/h6-9H,10-14H2,1-5H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.213 kcal/mol

Physical Properties
Molecular Weight: 358.499 g/mol	logS: -5.67891	SlogP: 3.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0435861	Sterimol/B1: 2.38207	Sterimol/B2: 3.31233	Sterimol/B3: 4.85219
Sterimol/B4: 4.94372	Sterimol/L: 20.1545

Surface and Volume Properties
Accessible surface: 638.824	Positive charged surface: 407.211	Negative charged surface: 231.613	Volume: 345.5
Hydrophobic surface: 433.288	Hydrophilic surface: 205.536

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03269575
PUBCHEM-ZINC05439324