MMsINC Database Search


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MMsINC code: MMs03339333

Type: Neutral
Formula: C₂₀H₂₇NO₂S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H27NO2S/c1-16(10-11-17-8-6-5-7-9-17)21-24(22,23)19-14-12-18(13-15-19)20(2,3)4/h5-9,12-16,21H,10-11H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8059 kcal/mol

Physical Properties
Molecular Weight: 345.507 g/mol	logS: -5.60079	SlogP: 4.28367	Reactive groups: 0

Topological Properties
Globularity: 0.159203	Sterimol/B1: 2.55673	Sterimol/B2: 2.70402	Sterimol/B3: 5.52751
Sterimol/B4: 9.43865	Sterimol/L: 14.0472

Surface and Volume Properties
Accessible surface: 606.438	Positive charged surface: 361.491	Negative charged surface: 244.948	Volume: 352.5
Hydrophobic surface: 463.512	Hydrophilic surface: 142.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.