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NCID-ZINC01728361

MMsINC code: MMs02351751

Type: Ionized
Formula: C₁₈H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(NCC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O6S/c1-12-2-8-15(9-3-12)27(25,26)19-11-17(22)20-16(18(23)24)10-13-4-6-14(21)7-5-13/h2-9,16,19,21H,10-11H2,1H3,(H,20,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.082 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.424 g/mol	logS: -3.59306	SlogP: -0.54371	Reactive groups: 0

Topological Properties
Globularity: 0.0686636	Sterimol/B1: 3.29752	Sterimol/B2: 4.24147	Sterimol/B3: 4.94227
Sterimol/B4: 6.66886	Sterimol/L: 17.4506

Surface and Volume Properties
Accessible surface: 638.559	Positive charged surface: 333.433	Negative charged surface: 305.125	Volume: 347.125
Hydrophobic surface: 395.915	Hydrophilic surface: 242.644

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02351750
NCID-ZINC01728361