MMsINC Database Search


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MMsINC code: MMs01453951

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C23H22N2O3S/c1-2-17-8-3-5-12-21(17)24-23(26)19-10-7-11-20(16-19)29(27,28)25-15-14-18-9-4-6-13-22(18)25/h3-13,16H,2,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.92 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.95185	SlogP: 4.25264	Reactive groups: 0

Topological Properties
Globularity: 0.0856695	Sterimol/B1: 2.43123	Sterimol/B2: 3.73587	Sterimol/B3: 5.14823
Sterimol/B4: 7.29349	Sterimol/L: 17.938

Surface and Volume Properties
Accessible surface: 659.222	Positive charged surface: 366.992	Negative charged surface: 292.229	Volume: 381
Hydrophobic surface: 558.161	Hydrophilic surface: 101.061

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.