MMsINC Database Search


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MMsINC code: MMs02783370

Type: Neutral
Formula: C₂₂H₂₃NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C22H23NO2S/c1-2-19-13-15-22(16-14-19)26(24,25)23(17-20-9-5-3-6-10-20)18-21-11-7-4-8-12-21/h3-16H,2,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5099 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.82338	SlogP: 5.17287	Reactive groups: 0

Topological Properties
Globularity: 0.097991	Sterimol/B1: 2.98415	Sterimol/B2: 3.493	Sterimol/B3: 4.77361
Sterimol/B4: 8.26842	Sterimol/L: 16.9415

Surface and Volume Properties
Accessible surface: 602.525	Positive charged surface: 342.045	Negative charged surface: 260.48	Volume: 364.375
Hydrophobic surface: 522.148	Hydrophilic surface: 80.377

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.