MMsINC Database Search


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MMsINC code: MMs02760205

Type: Neutral
Formula: C₂₀H₂₀S

SMILES:

S1CCC(CC1)=C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C20H20S/c1-3-7-18-15(5-1)9-10-16-6-2-4-8-19(16)20(18)17-11-13-21-14-12-17/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.048 kcal/mol

Physical Properties
Molecular Weight: 292.446 g/mol	logS: -5.4017	SlogP: 4.93133	Reactive groups: 0

Topological Properties
Globularity: 0.201445	Sterimol/B1: 2.85179	Sterimol/B2: 4.37225	Sterimol/B3: 5.36677
Sterimol/B4: 6.6072	Sterimol/L: 12.2198

Surface and Volume Properties
Accessible surface: 502.473	Positive charged surface: 308.891	Negative charged surface: 193.582	Volume: 297.625
Hydrophobic surface: 458.236	Hydrophilic surface: 44.237

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.