MMsINC Database Search


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MMsINC code: MMs03612653

Type: Neutral
Formula: C₂₂H₂₃NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1cccc(C)c1C)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO2S/c1-17-12-14-21(15-13-17)26(24,25)23(16-20-9-5-4-6-10-20)22-11-7-8-18(2)19(22)3/h4-15H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9172 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.99851	SlogP: 5.27376	Reactive groups: 0

Topological Properties
Globularity: 0.0993183	Sterimol/B1: 3.29479	Sterimol/B2: 4.27978	Sterimol/B3: 5.6921
Sterimol/B4: 6.2121	Sterimol/L: 15.5275

Surface and Volume Properties
Accessible surface: 593.029	Positive charged surface: 343.62	Negative charged surface: 249.41	Volume: 362
Hydrophobic surface: 551.078	Hydrophilic surface: 41.951

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.