MMsINC Database Search


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MMsINC code: MMs02058283

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(C(CNC(=O)C(=O)NCC)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O5S/c1-3-18-16(20)17(21)19-11-15(14-5-4-10-24-14)25(22,23)13-8-6-12(2)7-9-13/h4-10,15H,3,11H2,1-2H3,(H,18,20)(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7349 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -4.19131	SlogP: 1.45082	Reactive groups: 0

Topological Properties
Globularity: 0.0394321	Sterimol/B1: 3.8605	Sterimol/B2: 3.89494	Sterimol/B3: 4.10791
Sterimol/B4: 6.62727	Sterimol/L: 18.729

Surface and Volume Properties
Accessible surface: 614.179	Positive charged surface: 365.167	Negative charged surface: 249.012	Volume: 329.875
Hydrophobic surface: 450.956	Hydrophilic surface: 163.223

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.