MMsINC Database Search


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MMsINC code: MMs01384111

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

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

InChI:

InChI=1/C18H20N2O5S/c1-12-3-5-14(6-4-12)17(11-18(22)23)20-26(24,25)16-9-7-15(8-10-16)19-13(2)21/h3-10,17,20H,11H2,1-2H3,(H,19,21)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9915 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.55189	SlogP: 2.54322	Reactive groups: 0

Topological Properties
Globularity: 0.0873774	Sterimol/B1: 2.39759	Sterimol/B2: 3.74826	Sterimol/B3: 5.14545
Sterimol/B4: 6.74932	Sterimol/L: 18.5548

Surface and Volume Properties
Accessible surface: 613.525	Positive charged surface: 355.128	Negative charged surface: 258.397	Volume: 338
Hydrophobic surface: 421.48	Hydrophilic surface: 192.045

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01384112
ENAMINE-ZINC03342655