MMsINC Database Search


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MMsINC code: MMs01420511

Type: Neutral
Formula: C₂₃H₂₇NO₂S

SMILES:

s1cccc1CNCC(O)COc1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C23H27NO2S/c1-23(2,18-7-4-3-5-8-18)19-10-12-21(13-11-19)26-17-20(25)15-24-16-22-9-6-14-27-22/h3-14,20,24-25H,15-17H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.473 kcal/mol

Physical Properties
Molecular Weight: 381.54 g/mol	logS: -5.72105	SlogP: 4.8699	Reactive groups: 0

Topological Properties
Globularity: 0.0444156	Sterimol/B1: 2.51	Sterimol/B2: 3.26384	Sterimol/B3: 4.53754
Sterimol/B4: 7.46573	Sterimol/L: 20.6944

Surface and Volume Properties
Accessible surface: 699.477	Positive charged surface: 420.732	Negative charged surface: 278.746	Volume: 387.625
Hydrophobic surface: 599.864	Hydrophilic surface: 99.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01420512
ENAMINE-ZINC03402034