MMsINC Database Search


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MMsINC code: MMs01441480

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C21H24N2O5S/c1-16-7-3-4-8-19(16)22-20(24)15-28-21(25)17-9-11-18(12-10-17)29(26,27)23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8786 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.59122	SlogP: 2.96512	Reactive groups: 0

Topological Properties
Globularity: 0.0236235	Sterimol/B1: 3.45356	Sterimol/B2: 3.79385	Sterimol/B3: 4.50696
Sterimol/B4: 6.53169	Sterimol/L: 21.1458

Surface and Volume Properties
Accessible surface: 690.269	Positive charged surface: 427.505	Negative charged surface: 262.764	Volume: 381.875
Hydrophobic surface: 564.085	Hydrophilic surface: 126.184

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.