MMsINC Database Search


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MMsINC code: MMs01509123

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H26N2O4S/c1-17(10-11-18-6-3-2-4-7-18)22-21(24)19-8-5-9-20(16-19)28(25,26)23-12-14-27-15-13-23/h2-9,16-17H,10-15H2,1H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4865 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.0944	SlogP: 2.45857	Reactive groups: 0

Topological Properties
Globularity: 0.0970649	Sterimol/B1: 2.06264	Sterimol/B2: 4.72173	Sterimol/B3: 5.31396
Sterimol/B4: 8.0793	Sterimol/L: 19.0062

Surface and Volume Properties
Accessible surface: 687.667	Positive charged surface: 431.601	Negative charged surface: 256.065	Volume: 381.75
Hydrophobic surface: 567.758	Hydrophilic surface: 119.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.