MMsINC Database Search


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MMsINC code: MMs00345339

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C23H22N2O3S/c26-23(15-10-18-6-2-1-3-7-18)24-20-11-13-21(14-12-20)29(27,28)25-17-16-19-8-4-5-9-22(19)25/h1-9,11-14H,10,15-17H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2746 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.21955	SlogP: 4.00924	Reactive groups: 0

Topological Properties
Globularity: 0.043448	Sterimol/B1: 3.41397	Sterimol/B2: 4.87993	Sterimol/B3: 5.06549
Sterimol/B4: 5.32571	Sterimol/L: 20.3073

Surface and Volume Properties
Accessible surface: 687.857	Positive charged surface: 392.92	Negative charged surface: 294.937	Volume: 381.5
Hydrophobic surface: 591.484	Hydrophilic surface: 96.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.