MMsINC Database Search


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MMsINC code: MMs02407773

Type: Neutral
Formula: C₂₀H₂₉OS+

SMILES:

[S+](C)(C)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3

InChI:

InChI=1/C20H28OS/c1-20-11-10-16-15-7-5-14(21)12-13(15)4-6-17(16)18(20)8-9-19(20)22(2)3/h5,7,12,16-19H,4,6,8-11H2,1-3H3/p+1/t16-,17-,18+,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.187 kcal/mol

Physical Properties
Molecular Weight: 317.517 g/mol	logS: -5.28243	SlogP: 4.49477	Reactive groups: 0

Topological Properties
Globularity: 0.069958	Sterimol/B1: 1.9976	Sterimol/B2: 4.02522	Sterimol/B3: 4.79204
Sterimol/B4: 4.96988	Sterimol/L: 16.5555

Surface and Volume Properties
Accessible surface: 533.048	Positive charged surface: 380.805	Negative charged surface: 152.244	Volume: 328.625
Hydrophobic surface: 421.142	Hydrophilic surface: 111.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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.