MMsINC Database Search


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MMsINC code: MMs02447146

Type: Neutral
Formula: C₁₇H₁₄OS

SMILES:

S(=O)(C)c1ccc(cc1)\C=C/1\C=Cc2c\1cccc2

InChI:

InChI=1/C17H14OS/c1-19(18)16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)15/h2-12H,1H3/b15-12-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.438 kcal/mol

Physical Properties
Molecular Weight: 266.364 g/mol	logS: -4.87359	SlogP: 3.9914	Reactive groups: 0

Topological Properties
Globularity: 0.0688181	Sterimol/B1: 2.49598	Sterimol/B2: 3.94524	Sterimol/B3: 4.22875
Sterimol/B4: 6.17124	Sterimol/L: 13.813

Surface and Volume Properties
Accessible surface: 486.471	Positive charged surface: 269.189	Negative charged surface: 217.282	Volume: 261.375
Hydrophobic surface: 433.206	Hydrophilic surface: 53.265

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.