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MMsINC code: MMs01510059

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)c1ccccc1OC

InChI:

InChI=1/C18H20N2O6S/c1-25-16-5-3-2-4-15(16)18(22)26-12-17(21)20-11-10-13-6-8-14(9-7-13)27(19,23)24/h2-9H,10-12H2,1H3,(H,20,21)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0249 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -4.04554	SlogP: 0.85827	Reactive groups: 0

Topological Properties
Globularity: 0.0198024	Sterimol/B1: 2.57387	Sterimol/B2: 3.61033	Sterimol/B3: 3.63221
Sterimol/B4: 7.01745	Sterimol/L: 21.9533

Surface and Volume Properties
Accessible surface: 683.515	Positive charged surface: 429.754	Negative charged surface: 253.761	Volume: 347.125
Hydrophobic surface: 462.134	Hydrophilic surface: 221.381

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

MMs01510060
ENAMINE-ZINC03563354