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APOLLO-ZINC04277296

MMsINC code: MMs00057660

Type: Neutral
Formula: C₉H₁₀O₂S

SMILES:

s1cc2c(CCCC2)c1C(O)=O

InChI:

InChI=1/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0847 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -2.41029	SlogP: 2.32504	Reactive groups: 0

Topological Properties
Globularity: 0.0723247	Sterimol/B1: 2.40543	Sterimol/B2: 2.8673	Sterimol/B3: 3.0337
Sterimol/B4: 6.3623	Sterimol/L: 11.02

Surface and Volume Properties
Accessible surface: 352.402	Positive charged surface: 216.144	Negative charged surface: 136.258	Volume: 165.375
Hydrophobic surface: 260.745	Hydrophilic surface: 91.657

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

MMs00057661
APOLLO-ZINC04277296