MMsINC Database Search


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MMsINC code: MMs02675928

Type: Neutral
Formula: C₉H₈O₂S

SMILES:

S1(=O)(=O)CC=Cc2c1cccc2

InChI:

InChI=1/C9H8O2S/c10-12(11)7-3-5-8-4-1-2-6-9(8)12/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5772 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -2.15379	SlogP: 1.4871	Reactive groups: 0

Topological Properties
Globularity: 0.0691276	Sterimol/B1: 2.90493	Sterimol/B2: 3.39158	Sterimol/B3: 3.68972
Sterimol/B4: 5.14147	Sterimol/L: 10.073

Surface and Volume Properties
Accessible surface: 340.575	Positive charged surface: 170.03	Negative charged surface: 170.545	Volume: 157.5
Hydrophobic surface: 256.244	Hydrophilic surface: 84.331

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.