MMsINC Database Search


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MMsINC code: MMs02664047

Type: Neutral
Formula: C₁₅H₁₂OS

SMILES:

s1c2c(cc1)C(=O)/C(/CC2)=C/c1ccccc1

InChI:

InChI=1/C15H12OS/c16-15-12(10-11-4-2-1-3-5-11)6-7-14-13(15)8-9-17-14/h1-5,8-10H,6-7H2/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1724 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -3.84556	SlogP: 3.96057	Reactive groups: 1

Topological Properties
Globularity: 0.0754725	Sterimol/B1: 3.17174	Sterimol/B2: 3.31214	Sterimol/B3: 3.61953
Sterimol/B4: 4.29753	Sterimol/L: 14.6056

Surface and Volume Properties
Accessible surface: 448.45	Positive charged surface: 222.719	Negative charged surface: 225.731	Volume: 231.75
Hydrophobic surface: 409.828	Hydrophilic surface: 38.622

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.