MMsINC Database Search


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MMsINC code: MMs02267142

Type: Neutral
Formula: C₁₈H₂₀S

SMILES:

S1Cc2c(-c3c(cc(cc3C)C)C1)c(cc(c2)C)C

InChI:

InChI=1/C18H20S/c1-11-5-13(3)17-15(7-11)9-19-10-16-8-12(2)6-14(4)18(16)17/h5-8H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2561 kcal/mol

Physical Properties
Molecular Weight: 268.424 g/mol	logS: -6.79478	SlogP: 5.86688	Reactive groups: 0

Topological Properties
Globularity: 0.151917	Sterimol/B1: 3.7326	Sterimol/B2: 4.10356	Sterimol/B3: 4.47291
Sterimol/B4: 5.45877	Sterimol/L: 13.9885

Surface and Volume Properties
Accessible surface: 489.531	Positive charged surface: 309.296	Negative charged surface: 180.235	Volume: 280.375
Hydrophobic surface: 428.769	Hydrophilic surface: 60.762

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.