MMsINC Database Search


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MMsINC code: MMs02796449

Type: Neutral
Formula: C₁₃H₁₄O₄S

SMILES:

S1(=O)(=O)CC(C=C1)CC(Oc1cc(ccc1)C)=O

InChI:

InChI=1/C13H14O4S/c1-10-3-2-4-12(7-10)17-13(14)8-11-5-6-18(15,16)9-11/h2-7,11H,8-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4826 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -2.37594	SlogP: 1.84882	Reactive groups: 0

Topological Properties
Globularity: 0.076164	Sterimol/B1: 2.28939	Sterimol/B2: 3.04088	Sterimol/B3: 3.98423
Sterimol/B4: 6.10404	Sterimol/L: 15.1058

Surface and Volume Properties
Accessible surface: 484.773	Positive charged surface: 259.872	Negative charged surface: 224.901	Volume: 237.875
Hydrophobic surface: 369.777	Hydrophilic surface: 114.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.