MMsINC Database Search


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MMsINC code: MMs02792205

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

SCCc1cc(ccc1)-c1ccc(OC=O)cc1

InChI:

InChI=1/C15H14O2S/c16-11-17-15-6-4-13(5-7-15)14-3-1-2-12(10-14)8-9-18/h1-7,10-11,18H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6778 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -5.07719	SlogP: 3.36107	Reactive groups: 1

Topological Properties
Globularity: 0.028068	Sterimol/B1: 2.54039	Sterimol/B2: 2.82084	Sterimol/B3: 2.84554
Sterimol/B4: 6.88706	Sterimol/L: 16.7427

Surface and Volume Properties
Accessible surface: 496.767	Positive charged surface: 246.42	Negative charged surface: 239.275	Volume: 250
Hydrophobic surface: 353.36	Hydrophilic surface: 143.407

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.