MMsINC Database Search


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MMsINC code: MMs01983459

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCC(O)c1ccccc1

InChI:

InChI=1/C19H22N2O5S/c22-18(15-4-2-1-3-5-15)14-20-19(23)16-6-8-17(9-7-16)27(24,25)21-10-12-26-13-11-21/h1-9,18,22H,10-14H2,(H,20,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9799 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.30141	SlogP: 1.2664	Reactive groups: 0

Topological Properties
Globularity: 0.0446588	Sterimol/B1: 3.02596	Sterimol/B2: 4.12159	Sterimol/B3: 4.75079
Sterimol/B4: 4.92524	Sterimol/L: 20.3923

Surface and Volume Properties
Accessible surface: 650.585	Positive charged surface: 397.937	Negative charged surface: 252.648	Volume: 353
Hydrophobic surface: 505.587	Hydrophilic surface: 144.998

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.