MMsINC Database Search


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MMsINC code: MMs01542389

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)NCCc1ccccc1)=O)C

InChI:

InChI=1/C18H20N2O5S/c1-26(23,24)20-16-10-6-5-9-15(16)18(22)25-13-17(21)19-12-11-14-7-3-2-4-8-14/h2-10,20H,11-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5223 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.60653	SlogP: 1.57377	Reactive groups: 0

Topological Properties
Globularity: 0.0357059	Sterimol/B1: 2.5083	Sterimol/B2: 3.09235	Sterimol/B3: 4.99447
Sterimol/B4: 7.23528	Sterimol/L: 20.3608

Surface and Volume Properties
Accessible surface: 653.233	Positive charged surface: 374.312	Negative charged surface: 278.921	Volume: 338.5
Hydrophobic surface: 491.943	Hydrophilic surface: 161.29

Pharmacophoric Properties
Hydrogen bond donors: 2	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.