MMsINC Database Search


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MMsINC code: MMs02934010

Type: Neutral
Formula: C₁₆H₁₈O₄S

SMILES:

S(Oc1ccc(cc1C)C)(=O)(=O)c1cc(C)c(OC)cc1

InChI:

InChI=1/C16H18O4S/c1-11-5-7-16(12(2)9-11)20-21(17,18)14-6-8-15(19-4)13(3)10-14/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4647 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -4.32745	SlogP: 3.38816	Reactive groups: 0

Topological Properties
Globularity: 0.0933062	Sterimol/B1: 2.13522	Sterimol/B2: 2.81852	Sterimol/B3: 4.58743
Sterimol/B4: 8.36809	Sterimol/L: 14.284

Surface and Volume Properties
Accessible surface: 522.094	Positive charged surface: 319.189	Negative charged surface: 202.906	Volume: 283.375
Hydrophobic surface: 456.545	Hydrophilic surface: 65.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.