MMsINC Database Search


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MMsINC code: MMs00599251

Type: Neutral
Formula: C₁₂H₁₀O₃S

SMILES:

S(C(=O)C1=Cc2c(OC1=O)cccc2)CC

InChI:

InChI=1/C12H10O3S/c1-2-16-12(14)9-7-8-5-3-4-6-10(8)15-11(9)13/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.892 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -4.48699	SlogP: 2.2687	Reactive groups: 0

Topological Properties
Globularity: 0.0105868	Sterimol/B1: 2.42069	Sterimol/B2: 2.48215	Sterimol/B3: 3.5513
Sterimol/B4: 4.29275	Sterimol/L: 15.2108

Surface and Volume Properties
Accessible surface: 430.486	Positive charged surface: 238.276	Negative charged surface: 192.21	Volume: 211.75
Hydrophobic surface: 301.12	Hydrophilic surface: 129.366

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.