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MMsINC code: MMs02411231

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

s1cccc1C(=O)\C=C(/O)\CCCCC

InChI:

InChI=1/C12H16O2S/c1-2-3-4-6-10(13)9-11(14)12-7-5-8-15-12/h5,7-9,13H,2-4,6H2,1H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8389 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -3.43115	SlogP: 3.953	Reactive groups: 1

Topological Properties
Globularity: 0.0357439	Sterimol/B1: 2.85687	Sterimol/B2: 3.33436	Sterimol/B3: 3.4547
Sterimol/B4: 5.30519	Sterimol/L: 16.0609

Surface and Volume Properties
Accessible surface: 472.742	Positive charged surface: 268.319	Negative charged surface: 204.422	Volume: 225.75
Hydrophobic surface: 386.96	Hydrophilic surface: 85.782

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02411232 NCID-ZINC04877003	MMs02411234 NCID-ZINC04877003	MMs02411233 NCID-ZINC04877003
MMs02411235 NCID-ZINC04877003