MMsINC Database Search


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MMsINC code: MMs02602884

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(OC(C)C)=O)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H26N2O4S/c1-4-16-8-10-18(11-9-16)23-20(25)13-29-14-21(26)24-19-7-5-6-17(12-19)22(27)28-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.499 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -6.60057	SlogP: 4.12457	Reactive groups: 0

Topological Properties
Globularity: 0.0131012	Sterimol/B1: 2.3489	Sterimol/B2: 3.7433	Sterimol/B3: 3.99756
Sterimol/B4: 8.05018	Sterimol/L: 23.3592

Surface and Volume Properties
Accessible surface: 769.291	Positive charged surface: 490.092	Negative charged surface: 279.198	Volume: 403.875
Hydrophobic surface: 558.082	Hydrophilic surface: 211.209

Pharmacophoric Properties
Hydrogen bond donors: 2	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.