MMsINC Database Search


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MMsINC code: MMs01439443

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8723 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -5.21812	SlogP: 2.82897	Reactive groups: 0

Topological Properties
Globularity: 0.0299869	Sterimol/B1: 2.80943	Sterimol/B2: 3.209	Sterimol/B3: 5.23802
Sterimol/B4: 7.26909	Sterimol/L: 21.4022

Surface and Volume Properties
Accessible surface: 710.971	Positive charged surface: 445.103	Negative charged surface: 265.868	Volume: 382.5
Hydrophobic surface: 544.343	Hydrophilic surface: 166.628

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.