MMsINC Database Search


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MMsINC code: MMs02094729

Type: Neutral
Formula: C₂₁H₁₆OS

SMILES:

s1ccc(C)c1\C=C/1\C(c2c(cccc2)C\1=O)c1ccccc1

InChI:

InChI=1/C21H16OS/c1-14-11-12-23-19(14)13-18-20(15-7-3-2-4-8-15)16-9-5-6-10-17(16)21(18)22/h2-13,20H,1H3/b18-13-/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7242 kcal/mol

Physical Properties
Molecular Weight: 316.424 g/mol	logS: -5.76657	SlogP: 5.46832	Reactive groups: 1

Topological Properties
Globularity: 0.120311	Sterimol/B1: 3.71999	Sterimol/B2: 4.15449	Sterimol/B3: 4.76384
Sterimol/B4: 6.97517	Sterimol/L: 13.9153

Surface and Volume Properties
Accessible surface: 549.894	Positive charged surface: 289.524	Negative charged surface: 260.371	Volume: 310.25
Hydrophobic surface: 529.37	Hydrophilic surface: 20.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.