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ENAMINE-ZINC04204652

MMsINC code: MMs01533385

Type: Ionized
Formula: C₁₈H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1cc(NC(=O)C)ccc1OC

InChI:

InChI=1/C18H20N2O6S/c1-12(21)19-14-8-9-16(26-2)17(11-14)27(24,25)20-15(18(22)23)10-13-6-4-3-5-7-13/h3-9,11,15,20H,10H2,1-2H3,(H,19,21)(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9049 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.424 g/mol	logS: -3.56835	SlogP: 0.29307	Reactive groups: 0

Topological Properties
Globularity: 0.129759	Sterimol/B1: 2.4746	Sterimol/B2: 4.7282	Sterimol/B3: 4.74587
Sterimol/B4: 10.7064	Sterimol/L: 13.9274

Surface and Volume Properties
Accessible surface: 614.374	Positive charged surface: 343.562	Negative charged surface: 270.812	Volume: 347.125
Hydrophobic surface: 443.149	Hydrophilic surface: 171.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01533384
ENAMINE-ZINC04204652