MMsINC Database Search


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MMsINC code: MMs01395326

Type: Neutral
Formula: C₁₈H₁₈O₃S

SMILES:

s1cccc1\C=C\C(OCC(=O)c1cc(C)c(cc1C)C)=O

InChI:

InChI=1/C18H18O3S/c1-12-9-14(3)16(10-13(12)2)17(19)11-21-18(20)7-6-15-5-4-8-22-15/h4-10H,11H2,1-3H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1427 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -5.60011	SlogP: 4.11266	Reactive groups: 0

Topological Properties
Globularity: 0.00645845	Sterimol/B1: 2.50171	Sterimol/B2: 2.51906	Sterimol/B3: 4.16786
Sterimol/B4: 5.54412	Sterimol/L: 19.4971

Surface and Volume Properties
Accessible surface: 586.421	Positive charged surface: 306.02	Negative charged surface: 280.4	Volume: 304.75
Hydrophobic surface: 517.477	Hydrophilic surface: 68.944

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.