MMsINC Database Search


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MMsINC code: MMs01260428

Type: Neutral
Formula: C₁₅H₁₂OS

SMILES:

s1c(ccc1\C=C\1/Cc2c(cccc2)C/1=O)C

InChI:

InChI=1/C15H12OS/c1-10-6-7-13(17-10)9-12-8-11-4-2-3-5-14(11)15(12)16/h2-7,9H,8H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5062 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -4.27703	SlogP: 3.87889	Reactive groups: 1

Topological Properties
Globularity: 0.00880236	Sterimol/B1: 2.37139	Sterimol/B2: 2.38247	Sterimol/B3: 2.51236
Sterimol/B4: 6.48297	Sterimol/L: 14.5836

Surface and Volume Properties
Accessible surface: 452.6	Positive charged surface: 234.891	Negative charged surface: 217.709	Volume: 232.625
Hydrophobic surface: 410.091	Hydrophilic surface: 42.509

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.