MMsINC Database Search


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MMsINC code: MMs02181425

Type: Neutral
Formula: C₂₀H₂₆S

SMILES:

S(Cc1c(cc(cc1C)C)C)Cc1c(cc(cc1C)C)C

InChI:

InChI=1/C20H26S/c1-13-7-15(3)19(16(4)8-13)11-21-12-20-17(5)9-14(2)10-18(20)6/h7-10H,11-12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6969 kcal/mol

Physical Properties
Molecular Weight: 298.494 g/mol	logS: -6.96174	SlogP: 6.50332	Reactive groups: 0

Topological Properties
Globularity: 0.0916338	Sterimol/B1: 2.11903	Sterimol/B2: 4.74508	Sterimol/B3: 4.75046
Sterimol/B4: 5.17531	Sterimol/L: 17.3145

Surface and Volume Properties
Accessible surface: 586.531	Positive charged surface: 361.72	Negative charged surface: 224.811	Volume: 329.625
Hydrophobic surface: 559.538	Hydrophilic surface: 26.993

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.