MMsINC Database Search


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MMsINC code: MMs00091074

Type: Neutral
Formula: C₁₇H₁₄O₂S

SMILES:

s1cccc1\C=C\1/C=C(OC/1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H14O2S/c1-11-5-6-13(8-12(11)2)16-10-14(17(18)19-16)9-15-4-3-7-20-15/h3-10H,1-2H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3211 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -5.84485	SlogP: 4.34624	Reactive groups: 0

Topological Properties
Globularity: 0.0110027	Sterimol/B1: 2.79707	Sterimol/B2: 3.09853	Sterimol/B3: 3.41596
Sterimol/B4: 4.98339	Sterimol/L: 17.0108

Surface and Volume Properties
Accessible surface: 514.051	Positive charged surface: 264.885	Negative charged surface: 249.166	Volume: 271.125
Hydrophobic surface: 467.78	Hydrophilic surface: 46.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.