MMsINC Database Search


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MMsINC code: MMs02266406

Type: Neutral
Formula: C₂₀H₂₀S₂

SMILES:

S1C(=C(SC=C1CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20S2/c1-2-3-14-18-15-21-19(16-10-6-4-7-11-16)20(22-18)17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7883 kcal/mol

Physical Properties
Molecular Weight: 324.512 g/mol	logS: -6.28213	SlogP: 7.024	Reactive groups: 0

Topological Properties
Globularity: 0.063648	Sterimol/B1: 2.64459	Sterimol/B2: 4.24817	Sterimol/B3: 4.99035
Sterimol/B4: 5.4571	Sterimol/L: 16.8994

Surface and Volume Properties
Accessible surface: 574.452	Positive charged surface: 340.39	Negative charged surface: 234.062	Volume: 324.625
Hydrophobic surface: 491.318	Hydrophilic surface: 83.134

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