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AURORAFEINCHEMIE-ZINC04089019

MMsINC code: MMs00468353

Type: Ionized
Formula: C₂₁H₁₈NO₅S-

SMILES:

S(CCC(NC(=O)c1cc(ccc1)C1=Cc2c(OC1=O)cccc2)C(=O)[O-])C

InChI:

InChI=1/C21H19NO5S/c1-28-10-9-17(20(24)25)22-19(23)15-7-4-6-13(11-15)16-12-14-5-2-3-8-18(14)27-21(16)26/h2-8,11-12,17H,9-10H2,1H3,(H,22,23)(H,24,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4714 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -6.14456	SlogP: 1.7476	Reactive groups: 0

Topological Properties
Globularity: 0.063878	Sterimol/B1: 2.2191	Sterimol/B2: 3.66	Sterimol/B3: 5.16575
Sterimol/B4: 8.91062	Sterimol/L: 18.1394

Surface and Volume Properties
Accessible surface: 677.344	Positive charged surface: 340.999	Negative charged surface: 336.345	Volume: 360.875
Hydrophobic surface: 468.545	Hydrophilic surface: 208.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00468352
AURORAFEINCHEMIE-ZINC04089019