MMsINC Database Search


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MMsINC code: MMs01016811

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O3S/c1-17-7-10-21(11-8-17)29(27,28)25-14-13-19-15-20(9-12-22(19)25)23(26)24-16-18-5-3-2-4-6-18/h2-12,15H,13-14,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8806 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.69412	SlogP: 3.94279	Reactive groups: 0

Topological Properties
Globularity: 0.066115	Sterimol/B1: 2.13635	Sterimol/B2: 2.40313	Sterimol/B3: 5.7769
Sterimol/B4: 9.68528	Sterimol/L: 17.7329

Surface and Volume Properties
Accessible surface: 689.961	Positive charged surface: 386.936	Negative charged surface: 303.024	Volume: 381
Hydrophobic surface: 589.531	Hydrophilic surface: 100.43

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.