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MMsINC code: MMs02778085

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1-c1ccccc1)C)c1ccccc1)C

InChI:

InChI=1/C22H22N2O3S/c1-17(24(28(2,26)27)19-13-7-4-8-14-19)22(25)23-21-16-10-9-15-20(21)18-11-5-3-6-12-18/h3-17H,1-2H3,(H,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.997 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.04846	SlogP: 4.1468	Reactive groups: 0

Topological Properties
Globularity: 0.194313	Sterimol/B1: 3.6835	Sterimol/B2: 5.00461	Sterimol/B3: 5.20621
Sterimol/B4: 7.84174	Sterimol/L: 14.282

Surface and Volume Properties
Accessible surface: 621.43	Positive charged surface: 328.694	Negative charged surface: 288.879	Volume: 373
Hydrophobic surface: 539.22	Hydrophilic surface: 82.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.