MMsINC Database Search


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

MMsINC code: MMs01543075

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S(CC(=O)N1c2c(CC1C)cccc2)c1nnc(n1-c1cc(ccc1)C)C

InChI:

InChI=1/C21H22N4OS/c1-14-7-6-9-18(11-14)25-16(3)22-23-21(25)27-13-20(26)24-15(2)12-17-8-4-5-10-19(17)24/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.774 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -6.19212	SlogP: 3.95401	Reactive groups: 0

Topological Properties
Globularity: 0.0440005	Sterimol/B1: 2.43248	Sterimol/B2: 2.48928	Sterimol/B3: 5.2365
Sterimol/B4: 8.70936	Sterimol/L: 16.773

Surface and Volume Properties
Accessible surface: 650.399	Positive charged surface: 379.271	Negative charged surface: 271.128	Volume: 368.875
Hydrophobic surface: 537.11	Hydrophilic surface: 113.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.