MMsINC Database Search


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MMsINC code: MMs03087446

Type: Ionized
Formula: C₁₅H₁₉O₂S-

SMILES:

s1c(C)c(C=2C(CCCC=2C)C)c(C(=O)[O-])c1C

InChI:

InChI=1/C15H20O2S/c1-8-6-5-7-9(2)12(8)13-10(3)18-11(4)14(13)15(16)17/h8H,5-7H2,1-4H3,(H,16,17)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7582 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -4.79987	SlogP: 3.32194	Reactive groups: 0

Topological Properties
Globularity: 0.338261	Sterimol/B1: 2.19562	Sterimol/B2: 2.87546	Sterimol/B3: 6.33899
Sterimol/B4: 6.934	Sterimol/L: 12.7179

Surface and Volume Properties
Accessible surface: 464.981	Positive charged surface: 286.172	Negative charged surface: 178.809	Volume: 262.75
Hydrophobic surface: 392.901	Hydrophilic surface: 72.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03087445
PUBCHEM-ZINC04019228