MMsINC Database Search


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MMsINC code: MMs02299282

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

S(\C=C\C)c1ccccc1C(O)=O

InChI:

InChI=1/C10H10O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h2-7H,1H3,(H,11,12)/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3026 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -2.65561	SlogP: 3.0105	Reactive groups: 0

Topological Properties
Globularity: 0.00849591	Sterimol/B1: 2.3571	Sterimol/B2: 2.46648	Sterimol/B3: 4.48873
Sterimol/B4: 4.81247	Sterimol/L: 12.416

Surface and Volume Properties
Accessible surface: 400.263	Positive charged surface: 215.531	Negative charged surface: 184.732	Volume: 184.75
Hydrophobic surface: 269.305	Hydrophilic surface: 130.958

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02299283
NCID-ZINC01662523