MMsINC Database Search


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MMsINC code: MMs02668097

Type: Neutral
Formula: C₉H₈O₂S

SMILES:

S(=O)(=O)(C#Cc1ccccc1)C

InChI:

InChI=1/C9H8O2S/c1-12(10,11)8-7-9-5-3-2-4-6-9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4484 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -2.45381	SlogP: 1.04021	Reactive groups: 0

Topological Properties
Globularity: 0.0230518	Sterimol/B1: 3.04477	Sterimol/B2: 3.04936	Sterimol/B3: 3.06801
Sterimol/B4: 4.52166	Sterimol/L: 12.914

Surface and Volume Properties
Accessible surface: 384.402	Positive charged surface: 173.72	Negative charged surface: 210.682	Volume: 167.625
Hydrophobic surface: 306.13	Hydrophilic surface: 78.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.