MMsINC Database Search


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MMsINC code: MMs03355800

Type: Neutral
Formula: C₈H₇O₂S-

SMILES:

s1cccc1C(=O)[CH-]C(=O)C

InChI:

InChI=1/C8H7O2S/c1-6(9)5-7(10)8-3-2-4-11-8/h2-5H,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.31 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -1.88619	SlogP: 1.72409	Reactive groups: 0

Topological Properties
Globularity: 0.0102509	Sterimol/B1: 2.37486	Sterimol/B2: 2.37525	Sterimol/B3: 3.25057
Sterimol/B4: 4.17863	Sterimol/L: 12.1117

Surface and Volume Properties
Accessible surface: 345.12	Positive charged surface: 144.077	Negative charged surface: 201.043	Volume: 153.875
Hydrophobic surface: 262.63	Hydrophilic surface: 82.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.