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MMsINC code: MMs01723931

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C17H18N2O6S/c18-26(23,24)13-7-5-12(6-8-13)9-10-19-16(21)11-25-17(22)14-3-1-2-4-15(14)20/h1-8,20H,9-11H2,(H,19,21)(H2,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5086 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -3.63321	SlogP: 0.55527	Reactive groups: 0

Topological Properties
Globularity: 0.0224792	Sterimol/B1: 2.55422	Sterimol/B2: 3.61702	Sterimol/B3: 3.66716
Sterimol/B4: 6.08152	Sterimol/L: 21.9775

Surface and Volume Properties
Accessible surface: 643.906	Positive charged surface: 369.86	Negative charged surface: 274.046	Volume: 327.25
Hydrophobic surface: 387.875	Hydrophilic surface: 256.031

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01723932
ENAMINE-ZINC07166311