MMsINC Database Search


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MMsINC code: MMs00888856

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1cc(ccc1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22N2O2S/c1-17-9-8-12-19(15-17)23-21(18-10-4-2-5-11-18)16-22-26(24,25)20-13-6-3-7-14-20/h2-15,21-23H,16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2823 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.05548	SlogP: 4.22222	Reactive groups: 0

Topological Properties
Globularity: 0.118037	Sterimol/B1: 2.74822	Sterimol/B2: 3.45583	Sterimol/B3: 5.1927
Sterimol/B4: 9.61549	Sterimol/L: 16.6657

Surface and Volume Properties
Accessible surface: 651.505	Positive charged surface: 349.756	Negative charged surface: 301.749	Volume: 353
Hydrophobic surface: 569.225	Hydrophilic surface: 82.28

Pharmacophoric Properties
Hydrogen bond donors: 2	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.