MMsINC Database Search


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MMsINC code: MMs00102576

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(Cc1ccccc1)c1ccccc1C(OC)=O

InChI:

InChI=1/C15H14O2S/c1-17-15(16)13-9-5-6-10-14(13)18-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.23 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.55591	SlogP: 4.0319	Reactive groups: 0

Topological Properties
Globularity: 0.0681997	Sterimol/B1: 1.969	Sterimol/B2: 3.61785	Sterimol/B3: 3.61809
Sterimol/B4: 8.74627	Sterimol/L: 14.3297

Surface and Volume Properties
Accessible surface: 496.898	Positive charged surface: 303.06	Negative charged surface: 193.837	Volume: 254.375
Hydrophobic surface: 442.173	Hydrophilic surface: 54.725

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.