MMsINC Database Search


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MMsINC code: MMs00149750

Type: Neutral
Formula: C₂₃H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC(=O)c1ccccc1)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C23H22N2O5S/c26-20(17-6-2-1-3-7-17)16-30-23(27)19-11-14-25(15-12-19)31(28,29)21-10-4-8-18-9-5-13-24-22(18)21/h1-10,13,19H,11-12,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5896 kcal/mol

Physical Properties
Molecular Weight: 438.504 g/mol	logS: -4.70326	SlogP: 3.0616	Reactive groups: 0

Topological Properties
Globularity: 0.0370819	Sterimol/B1: 3.31568	Sterimol/B2: 4.60735	Sterimol/B3: 4.85029
Sterimol/B4: 4.8572	Sterimol/L: 21.4026

Surface and Volume Properties
Accessible surface: 698.308	Positive charged surface: 406.326	Negative charged surface: 286.853	Volume: 396
Hydrophobic surface: 571.792	Hydrophilic surface: 126.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.