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ENAMINE-ZINC06602411

MMsINC code: MMs01683582

Type: Ionized
Formula: C₂₂H₂₁N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H22N2O3S/c1-16(17-12-14-20(15-13-17)28(23,26)27)24-22(25)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,21H,1H3,(H3,23,24,25,26,27)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2099 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -5.58105	SlogP: 3.763	Reactive groups: 0

Topological Properties
Globularity: 0.109449	Sterimol/B1: 1.98185	Sterimol/B2: 2.88604	Sterimol/B3: 4.84893
Sterimol/B4: 9.94443	Sterimol/L: 18.2768

Surface and Volume Properties
Accessible surface: 673.005	Positive charged surface: 336.84	Negative charged surface: 336.166	Volume: 375.125
Hydrophobic surface: 525.248	Hydrophilic surface: 147.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01683581
ENAMINE-ZINC06602411