MMsINC Database Search


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MMsINC code: MMs00717059

Type: Neutral
Formula: C₁₈H₂₈O₃S

SMILES:

s1c(C(C)(C)C)c(cc1C(C)(C)C)C(=O)CCCC(OC)=O

InChI:

InChI=1/C18H28O3S/c1-17(2,3)14-11-12(16(22-14)18(4,5)6)13(19)9-8-10-15(20)21-7/h11H,8-10H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1475 kcal/mol

Physical Properties
Molecular Weight: 324.485 g/mol	logS: -3.55472	SlogP: 4.8691	Reactive groups: 1

Topological Properties
Globularity: 0.0642243	Sterimol/B1: 2.35713	Sterimol/B2: 2.38825	Sterimol/B3: 4.85849
Sterimol/B4: 9.18329	Sterimol/L: 17.2125

Surface and Volume Properties
Accessible surface: 607.408	Positive charged surface: 434.717	Negative charged surface: 172.692	Volume: 334.875
Hydrophobic surface: 457.232	Hydrophilic surface: 150.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.