MMsINC Database Search


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MMsINC code: MMs03762763

Type: Neutral
Formula: C₂₁H₂₈O₂S

SMILES:

S(=O)(c1cc(cc(C(C)(C)C)c1O)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H28O2S/c1-14-8-10-16(11-9-14)24(23)18-13-15(20(2,3)4)12-17(19(18)22)21(5,6)7/h8-13,22H,1-7H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.277 kcal/mol

Physical Properties
Molecular Weight: 344.519 g/mol	logS: -7.33659	SlogP: 5.46232	Reactive groups: 0

Topological Properties
Globularity: 0.158846	Sterimol/B1: 2.26389	Sterimol/B2: 5.79812	Sterimol/B3: 6.09495
Sterimol/B4: 6.10148	Sterimol/L: 14.4084

Surface and Volume Properties
Accessible surface: 604.294	Positive charged surface: 382.019	Negative charged surface: 222.276	Volume: 353.625
Hydrophobic surface: 447.865	Hydrophilic surface: 156.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.