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ENAMINE-ZINC02227295

MMsINC code: MMs01248725

Type: Ionized
Formula: C₁₉H₁₅N₂O₆S-

SMILES:

S1C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O

InChI:

InChI=1/C19H16N2O6S/c1-27-18(25)13-4-2-3-11(9-13)10-21-16(22)15(28-19(21)26)20-14-7-5-12(6-8-14)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4536 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.403 g/mol	logS: -5.09212	SlogP: 1.7367	Reactive groups: 0

Topological Properties
Globularity: 0.0552134	Sterimol/B1: 2.35169	Sterimol/B2: 3.54306	Sterimol/B3: 4.17778
Sterimol/B4: 7.34999	Sterimol/L: 20.7241

Surface and Volume Properties
Accessible surface: 637.115	Positive charged surface: 333.927	Negative charged surface: 303.187	Volume: 346.625
Hydrophobic surface: 382.35	Hydrophilic surface: 254.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01248724
ENAMINE-ZINC02227295