MMsINC Database Search


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

MMsINC code: MMs01332092

Type: Ionized
Formula: C₂₀H₂₄N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc2nc(n(c2cc1)CCCC)COc1cc(cc(c1)C)C

InChI:

InChI=1/C20H24N3O3S/c1-4-5-8-23-19-7-6-17(27(21,24)25)12-18(19)22-20(23)13-26-16-10-14(2)9-15(3)11-16/h6-7,9-12H,4-5,8,13H2,1-3H3,(H-,21,24,25)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9348 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -5.59173	SlogP: 4.53664	Reactive groups: 0

Topological Properties
Globularity: 0.0523515	Sterimol/B1: 2.18924	Sterimol/B2: 3.52853	Sterimol/B3: 3.82272
Sterimol/B4: 9.59182	Sterimol/L: 17.8542

Surface and Volume Properties
Accessible surface: 650.159	Positive charged surface: 367.808	Negative charged surface: 282.352	Volume: 371.5
Hydrophobic surface: 490.862	Hydrophilic surface: 159.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01332089
ENAMINE-ZINC03253456