MMsINC Database Search


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MMsINC code: MMs02792490

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

SCCc1ccccc1-c1ccc(OC=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7872 kcal/mol

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

Topological Properties
Globularity: 0.141015	Sterimol/B1: 3.04508	Sterimol/B2: 3.57416	Sterimol/B3: 4.1113
Sterimol/B4: 6.83191	Sterimol/L: 14.5456

Surface and Volume Properties
Accessible surface: 476.049	Positive charged surface: 260.129	Negative charged surface: 213.855	Volume: 250.875
Hydrophobic surface: 340.133	Hydrophilic surface: 135.916

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.