MMsINC Database Search


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MMsINC code: MMs03960760

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C21H21NO2S/c1-17-10-9-15-21(18(17)2)22(16-19-11-5-3-6-12-19)25(23,24)20-13-7-4-8-14-20/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0065 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.52459	SlogP: 4.96534	Reactive groups: 0

Topological Properties
Globularity: 0.127294	Sterimol/B1: 2.83305	Sterimol/B2: 3.15474	Sterimol/B3: 4.40409
Sterimol/B4: 9.05547	Sterimol/L: 14.5298

Surface and Volume Properties
Accessible surface: 567.709	Positive charged surface: 317.928	Negative charged surface: 249.782	Volume: 343.375
Hydrophobic surface: 524.141	Hydrophilic surface: 43.568

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.