MMsINC Database Search


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MMsINC code: MMs01439451

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)Nc1ccc(cc1C)C)=O

InChI:

InChI=1/C21H24N2O5S/c1-15-5-10-19(16(2)13-15)22-20(24)14-28-21(25)17-6-8-18(9-7-17)29(26,27)23-11-3-4-12-23/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6721 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.86337	SlogP: 2.88344	Reactive groups: 0

Topological Properties
Globularity: 0.0490983	Sterimol/B1: 2.30277	Sterimol/B2: 4.13702	Sterimol/B3: 4.3848
Sterimol/B4: 7.69901	Sterimol/L: 20.6679

Surface and Volume Properties
Accessible surface: 714.939	Positive charged surface: 440.842	Negative charged surface: 274.097	Volume: 381.125
Hydrophobic surface: 578.279	Hydrophilic surface: 136.66

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.