MMsINC Database Search


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MMsINC code: MMs02525032

Type: Neutral
Formula: C₁₇H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(CC(=O)NCCOC)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O5S/c1-13-5-7-14(8-6-13)25(21,22)19-15(16-4-3-10-24-16)12-17(20)18-9-11-23-2/h3-8,10,15,19H,9,11-12H2,1-2H3,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3264 kcal/mol

Physical Properties
Molecular Weight: 366.438 g/mol	logS: -3.41338	SlogP: 1.85582	Reactive groups: 0

Topological Properties
Globularity: 0.0580424	Sterimol/B1: 3.19174	Sterimol/B2: 4.43414	Sterimol/B3: 5.052
Sterimol/B4: 5.1621	Sterimol/L: 18.8392

Surface and Volume Properties
Accessible surface: 613.453	Positive charged surface: 421.014	Negative charged surface: 192.439	Volume: 338.125
Hydrophobic surface: 494.94	Hydrophilic surface: 118.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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.