MMsINC Database Search


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MMsINC code: MMs01287841

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCC(N(C)c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-18-13-15-21(16-14-18)27(25,26)23-17-22(19-9-5-3-6-10-19)24(2)20-11-7-4-8-12-20/h3-16,22-23H,17H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0238 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.18643	SlogP: 4.24652	Reactive groups: 0

Topological Properties
Globularity: 0.109406	Sterimol/B1: 3.38714	Sterimol/B2: 4.97129	Sterimol/B3: 5.49292
Sterimol/B4: 6.24469	Sterimol/L: 17.6468

Surface and Volume Properties
Accessible surface: 636.659	Positive charged surface: 359.199	Negative charged surface: 277.46	Volume: 370
Hydrophobic surface: 570.787	Hydrophilic surface: 65.872

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.