MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC06779380

MMsINC code: MMs03859299

Type: Ionized
Formula: C₁₉H₂₃N₄O₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(N=NN(CC)CC)cc1

InChI:

InChI=1/C19H24N4O4S/c1-3-23(4-2)22-20-16-10-12-17(13-11-16)28(26,27)21-18(19(24)25)14-15-8-6-5-7-9-15/h5-13,18,21H,3-4,14H2,1-2H3,(H,24,25)/p-1/b22-20+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8446 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.483 g/mol	logS: -3.80475	SlogP: 1.66657	Reactive groups: 0

Topological Properties
Globularity: 0.0762577	Sterimol/B1: 2.55512	Sterimol/B2: 3.53742	Sterimol/B3: 4.67751
Sterimol/B4: 7.72673	Sterimol/L: 17.9139

Surface and Volume Properties
Accessible surface: 671.885	Positive charged surface: 384.474	Negative charged surface: 287.411	Volume: 377.25
Hydrophobic surface: 501.065	Hydrophilic surface: 170.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03859298
PUBCHEM-ZINC06779380