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ENAMINE-ZINC05937436

MMsINC code: MMs01646439

Type: Ionized
Formula: C₂₀H₁₅NO₅S-2

SMILES:

s1c2c(nc1/C(=C\c1ccc(OCC(=O)[O-])cc1)/CCC(=O)[O-])cccc2

InChI:

InChI=1/C20H17NO5S/c22-18(23)10-7-14(20-21-16-3-1-2-4-17(16)27-20)11-13-5-8-15(9-6-13)26-12-19(24)25/h1-6,8-9,11H,7,10,12H2,(H,22,23)(H,24,25)/p-2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7569 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.48548	SlogP: 1.4957	Reactive groups: 0

Topological Properties
Globularity: 0.0447079	Sterimol/B1: 2.60798	Sterimol/B2: 3.39709	Sterimol/B3: 3.47448
Sterimol/B4: 8.38953	Sterimol/L: 19.9921

Surface and Volume Properties
Accessible surface: 635.507	Positive charged surface: 310.576	Negative charged surface: 324.931	Volume: 339.875
Hydrophobic surface: 413.708	Hydrophilic surface: 221.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs01646438
ENAMINE-ZINC05937436