MMsINC Database Search


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MMsINC code: MMs01380994

Type: Neutral
Formula: C₁₇H₁₄O₂S

SMILES:

S(C)c1ccc(cc1)\C=C\1/COc2c(cccc2)C/1=O

InChI:

InChI=1/C17H14O2S/c1-20-14-8-6-12(7-9-14)10-13-11-19-16-5-3-2-4-15(16)17(13)18/h2-10H,11H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9061 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -5.19372	SlogP: 4.0672	Reactive groups: 1

Topological Properties
Globularity: 0.0259491	Sterimol/B1: 2.51611	Sterimol/B2: 3.42374	Sterimol/B3: 3.64474
Sterimol/B4: 4.73567	Sterimol/L: 17.3094

Surface and Volume Properties
Accessible surface: 504.545	Positive charged surface: 260.084	Negative charged surface: 244.461	Volume: 268.75
Hydrophobic surface: 405.197	Hydrophilic surface: 99.348

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.