MMsINC Database Search


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MMsINC code: MMs02349178

Type: Neutral
Formula: C₁₃H₁₈O₄S

SMILES:

S(OC1CCCC1c1ccccc1OC)(=O)(=O)C

InChI:

InChI=1/C13H18O4S/c1-16-12-8-4-3-6-10(12)11-7-5-9-13(11)17-18(2,14)15/h3-4,6,8,11,13H,5,7,9H2,1-2H3/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.281 kcal/mol

Physical Properties
Molecular Weight: 270.349 g/mol	logS: -2.46473	SlogP: 2.3075	Reactive groups: 0

Topological Properties
Globularity: 0.220449	Sterimol/B1: 2.38621	Sterimol/B2: 3.53464	Sterimol/B3: 5.21948
Sterimol/B4: 6.126	Sterimol/L: 11.9738

Surface and Volume Properties
Accessible surface: 469.163	Positive charged surface: 312.712	Negative charged surface: 156.451	Volume: 247.875
Hydrophobic surface: 402.03	Hydrophilic surface: 67.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.