MMsINC Database Search


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MMsINC code: MMs02159997

Type: Neutral
Formula: C₁₉H₂₄O₂S

SMILES:

s1c(ccc1C(Oc1ccc(cc1)C(C)(C)C)=O)C(C)(C)C

InChI:

InChI=1/C19H24O2S/c1-18(2,3)13-7-9-14(10-8-13)21-17(20)15-11-12-16(22-15)19(4,5)6/h7-12H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.215 kcal/mol

Physical Properties
Molecular Weight: 316.465 g/mol	logS: -6.24389	SlogP: 5.5623	Reactive groups: 0

Topological Properties
Globularity: 0.0433424	Sterimol/B1: 2.08624	Sterimol/B2: 3.47983	Sterimol/B3: 4.1868
Sterimol/B4: 4.9582	Sterimol/L: 18.2211

Surface and Volume Properties
Accessible surface: 596.949	Positive charged surface: 353.945	Negative charged surface: 243.004	Volume: 326.625
Hydrophobic surface: 460.131	Hydrophilic surface: 136.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.