MMsINC Database Search


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MMsINC code: MMs02864050

Type: Neutral
Formula: C₉H₈O₃S

SMILES:

SC(=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C9H8O3S/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.758 kcal/mol

Physical Properties
Molecular Weight: 196.226 g/mol	logS: -2.51613	SlogP: 1.5674	Reactive groups: 0

Topological Properties
Globularity: 0.00593022	Sterimol/B1: 2.21325	Sterimol/B2: 2.38779	Sterimol/B3: 2.94304
Sterimol/B4: 4.85193	Sterimol/L: 13.2328

Surface and Volume Properties
Accessible surface: 389.143	Positive charged surface: 185.576	Negative charged surface: 203.567	Volume: 173.625
Hydrophobic surface: 192.425	Hydrophilic surface: 196.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.