MMsINC Database Search


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MMsINC code: MMs02378730

Type: Neutral
Formula: C₁₅H₁₂O₂S

SMILES:

s1cccc1C1(OC(=O)C(C1)=C)c1ccccc1

InChI:

InChI=1/C15H12O2S/c1-11-10-15(17-14(11)16,13-8-5-9-18-13)12-6-3-2-4-7-12/h2-9H,1,10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9704 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -3.87776	SlogP: 3.8063	Reactive groups: 0

Topological Properties
Globularity: 0.334356	Sterimol/B1: 2.097	Sterimol/B2: 3.732	Sterimol/B3: 4.46215
Sterimol/B4: 8.95645	Sterimol/L: 11.0294

Surface and Volume Properties
Accessible surface: 459.728	Positive charged surface: 213.313	Negative charged surface: 246.415	Volume: 242.125
Hydrophobic surface: 368.923	Hydrophilic surface: 90.805

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.