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ENAMINE-ZINC03289185

MMsINC code: MMs01352230

Type: Ionized
Formula: C₂₄H₂₅N₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCN(CC(=O)Nc1ccccc1)CC(=O)Nc1ccc
cc1

InChI:

InChI=1/C24H26N4O4S/c25-33(31,32)22-13-11-19(12-14-22)15-16-28(17-23(29)26-20-7-3-1-4-8-20)18-24(30)27-21-9-5-2-6-10-21/h1-14H,15-18H2,(H4,25,26,27,29,30,31,32)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.721 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 465.554 g/mol	logS: -5.56166	SlogP: 2.78007	Reactive groups: 0

Topological Properties
Globularity: 0.0353333	Sterimol/B1: 2.52659	Sterimol/B2: 3.07354	Sterimol/B3: 3.86917
Sterimol/B4: 10.8909	Sterimol/L: 21.0662

Surface and Volume Properties
Accessible surface: 750.584	Positive charged surface: 383.097	Negative charged surface: 367.487	Volume: 436.5
Hydrophobic surface: 594.348	Hydrophilic surface: 156.236

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

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Parent related molecule:

MMs01352229
ENAMINE-ZINC03289185