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MMsINC code: MMs01942392

Type: Ionized
Formula: C₁₉H₁₇N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C=1Oc2c(ccc(c2)C)C(=O)C=
1

InChI:

InChI=1/C19H18N2O5S/c1-12-2-7-15-16(22)11-18(26-17(15)10-12)19(23)21-9-8-13-3-5-14(6-4-13)27(20,24)25/h2-7,10-11H,8-9H2,1H3,(H3,20,21,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7382 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -5.50745	SlogP: 1.78449	Reactive groups: 1

Topological Properties
Globularity: 0.0279656	Sterimol/B1: 2.10622	Sterimol/B2: 3.63714	Sterimol/B3: 3.66843
Sterimol/B4: 8.35462	Sterimol/L: 19.9534

Surface and Volume Properties
Accessible surface: 648.605	Positive charged surface: 327.833	Negative charged surface: 320.772	Volume: 340.125
Hydrophobic surface: 455.431	Hydrophilic surface: 193.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01942391
IBS-ZINC05347220