MMsINC Database Search


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MMsINC code: MMs00167362

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OC)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O5S/c1-27-18-7-9-19(10-8-18)29(25,26)23-13-11-16(12-14-23)21(24)22-15-17-5-3-4-6-20(17)28-2/h3-10,16H,11-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3094 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -3.64853	SlogP: 2.6873	Reactive groups: 0

Topological Properties
Globularity: 0.12009	Sterimol/B1: 2.5263	Sterimol/B2: 2.54396	Sterimol/B3: 6.40213
Sterimol/B4: 8.88804	Sterimol/L: 17.6449

Surface and Volume Properties
Accessible surface: 686.714	Positive charged surface: 472.643	Negative charged surface: 214.071	Volume: 389.125
Hydrophobic surface: 575.098	Hydrophilic surface: 111.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.