MMsINC Database Search


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MMsINC code: MMs01650772

Type: Neutral
Formula: C₁₈H₁₈OS₂

SMILES:

s1c(ccc1\C=C\1/CCC\C(=C\c2sc(cc2)C)\C/1=O)C

InChI:

InChI=1/C18H18OS2/c1-12-6-8-16(20-12)10-14-4-3-5-15(18(14)19)11-17-9-7-13(2)21-17/h6-11H,3-5H2,1-2H3/b14-10+,15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.915 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -5.15653	SlogP: 5.64644	Reactive groups: 1

Topological Properties
Globularity: 0.0218088	Sterimol/B1: 2.34705	Sterimol/B2: 2.5344	Sterimol/B3: 4.06068
Sterimol/B4: 6.48099	Sterimol/L: 17.6236

Surface and Volume Properties
Accessible surface: 553.938	Positive charged surface: 300.802	Negative charged surface: 253.136	Volume: 298.75
Hydrophobic surface: 520.629	Hydrophilic surface: 33.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.