MMsINC Database Search


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MMsINC code: MMs02640465

Type: Neutral
Formula: C₁₈H₁₈OS₂

SMILES:

s1ccc(C)c1\C=C/1\CCC\C(=C/c2sccc2C)\C\1=O

InChI:

InChI=1/C18H18OS2/c1-12-6-8-20-16(12)10-14-4-3-5-15(18(14)19)11-17-13(2)7-9-21-17/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)=112.172 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -4.85069	SlogP: 5.64644	Reactive groups: 1

Topological Properties
Globularity: 0.14431	Sterimol/B1: 3.24118	Sterimol/B2: 4.50887	Sterimol/B3: 4.95977
Sterimol/B4: 7.11457	Sterimol/L: 12.9384

Surface and Volume Properties
Accessible surface: 527.32	Positive charged surface: 315.832	Negative charged surface: 211.488	Volume: 302.125
Hydrophobic surface: 525.372	Hydrophilic surface: 1.9480000000001

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.