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ENAMINE-ZINC06602409

MMsINC code: MMs01683578

Type: Ionized
Formula: C₁₉H₂₁N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)COc1ccc(cc1)C(=O)CC)C

InChI:

InChI=1/C19H22N2O5S/c1-3-18(22)15-4-8-16(9-5-15)26-12-19(23)21-13(2)14-6-10-17(11-7-14)27(20,24)25/h4-11,13H,3,12H2,1-2H3,(H3,20,21,23,24,25)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.946 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -4.46798	SlogP: 2.6026	Reactive groups: 0

Topological Properties
Globularity: 0.0348218	Sterimol/B1: 3.35567	Sterimol/B2: 3.58563	Sterimol/B3: 4.17879
Sterimol/B4: 7.16687	Sterimol/L: 21.2517

Surface and Volume Properties
Accessible surface: 683.759	Positive charged surface: 370.176	Negative charged surface: 313.583	Volume: 356.25
Hydrophobic surface: 456.617	Hydrophilic surface: 227.142

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

MMs01683577
ENAMINE-ZINC06602409