MMsINC Database Search


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

MMsINC code: MMs02912290

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S₂

SMILES:

s1c2cc(ccc2nc1NC(=O)CSc1nccn1-c1ccc(OCC)cc1)C

InChI:

InChI=1/C21H20N4O2S2/c1-3-27-16-7-5-15(6-8-16)25-11-10-22-21(25)28-13-19(26)24-20-23-17-9-4-14(2)12-18(17)29-20/h4-12H,3,13H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7898 kcal/mol

Physical Properties
Molecular Weight: 424.549 g/mol	logS: -7.4649	SlogP: 4.91992	Reactive groups: 0

Topological Properties
Globularity: 0.0147881	Sterimol/B1: 2.27572	Sterimol/B2: 2.87405	Sterimol/B3: 3.53591
Sterimol/B4: 11.9212	Sterimol/L: 20.449

Surface and Volume Properties
Accessible surface: 732.572	Positive charged surface: 447.133	Negative charged surface: 285.44	Volume: 389
Hydrophobic surface: 569.936	Hydrophilic surface: 162.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.