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AURORAFEINCHEMIE-ZINC02398066

MMsINC code: MMs00453055

Type: Ionized
Formula: C₁₇H₁₈N₃O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)NC(Cc2ccccc2)C(OC)=O)cc1

InChI:

InChI=1/C17H19N3O5S/c1-25-16(21)15(11-12-5-3-2-4-6-12)20-17(22)19-13-7-9-14(10-8-13)26(18,23)24/h2-10,15H,11H2,1H3,(H4,18,19,20,22,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5953 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.413 g/mol	logS: -3.91673	SlogP: 1.56397	Reactive groups: 0

Topological Properties
Globularity: 0.0881518	Sterimol/B1: 1.97382	Sterimol/B2: 3.73342	Sterimol/B3: 4.03789
Sterimol/B4: 10.9896	Sterimol/L: 15.7755

Surface and Volume Properties
Accessible surface: 642.628	Positive charged surface: 341.849	Negative charged surface: 300.779	Volume: 333.875
Hydrophobic surface: 454.783	Hydrophilic surface: 187.845

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

MMs00453054
AURORAFEINCHEMIE-ZINC02398066