MMsINC Database Search


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MMsINC code: MMs03835585

Type: Neutral
Formula: C₁₈H₂₇NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1C(OCC)=O)c1c(C)c(C)c(OC)cc1C

InChI:

InChI=1/C18H27NO5S/c1-6-24-18(20)15-9-7-8-10-19(15)25(21,22)17-12(2)11-16(23-5)13(3)14(17)4/h11,15H,6-10H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.375 kcal/mol

Physical Properties
Molecular Weight: 369.482 g/mol	logS: -3.31976	SlogP: 2.72676	Reactive groups: 0

Topological Properties
Globularity: 0.144132	Sterimol/B1: 2.2002	Sterimol/B2: 4.13383	Sterimol/B3: 4.19656
Sterimol/B4: 9.65371	Sterimol/L: 14.6601

Surface and Volume Properties
Accessible surface: 590.5	Positive charged surface: 429.376	Negative charged surface: 161.124	Volume: 343.625
Hydrophobic surface: 516.217	Hydrophilic surface: 74.283

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