MMsINC Database Search


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MMsINC code: MMs01466218

Type: Neutral
Formula: C₂₃H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C23H22N2O5S/c1-25(20-10-6-3-7-11-20)31(28,29)21-14-12-19(13-15-21)23(27)30-17-22(26)24-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5627 kcal/mol

Physical Properties
Molecular Weight: 438.504 g/mol	logS: -5.4445	SlogP: 3.2513	Reactive groups: 0

Topological Properties
Globularity: 0.0380098	Sterimol/B1: 2.54229	Sterimol/B2: 2.59659	Sterimol/B3: 5.30534
Sterimol/B4: 6.92499	Sterimol/L: 23.6796

Surface and Volume Properties
Accessible surface: 731.69	Positive charged surface: 421.11	Negative charged surface: 310.58	Volume: 401.5
Hydrophobic surface: 583.272	Hydrophilic surface: 148.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.