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ENAMINE-ZINC03276129

MMsINC code: MMs01345292

Type: Ionized
Formula: C₁₉H₁₈BrN₂O₅S-

SMILES:

Brc1cc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])c(OCC)cc1

InChI:

InChI=1/C19H19BrN2O5S/c1-2-27-17-8-7-13(20)10-18(17)28(25,26)22-16(19(23)24)9-12-11-21-15-6-4-3-5-14(12)15/h3-8,10-11,16,21-22H,2,9H2,1H3,(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)=44.5887 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 466.332 g/mol	logS: -5.0664	SlogP: 1.96857	Reactive groups: 0

Topological Properties
Globularity: 0.388453	Sterimol/B1: 3.42838	Sterimol/B2: 3.88793	Sterimol/B3: 6.23222
Sterimol/B4: 7.93264	Sterimol/L: 13.0799

Surface and Volume Properties
Accessible surface: 568.815	Positive charged surface: 277.924	Negative charged surface: 287.925	Volume: 373.875
Hydrophobic surface: 376.602	Hydrophilic surface: 192.213

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01345291
ENAMINE-ZINC03276129