MMsINC Database Search


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

MMsINC code: MMs01550016

Type: Neutral
Formula: C₂₁H₂₄N₄OS

SMILES:

S(CC(=O)N(C(C)C)c1ccccc1)c1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C21H24N4OS/c1-4-24-20(17-11-7-5-8-12-17)22-23-21(24)27-15-19(26)25(16(2)3)18-13-9-6-10-14-18/h5-14,16H,4,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.753 kcal/mol

Physical Properties
Molecular Weight: 380.516 g/mol	logS: -7.05826	SlogP: 4.7651	Reactive groups: 0

Topological Properties
Globularity: 0.0404271	Sterimol/B1: 2.4857	Sterimol/B2: 3.12798	Sterimol/B3: 4.41258
Sterimol/B4: 7.67127	Sterimol/L: 20.2538

Surface and Volume Properties
Accessible surface: 657.674	Positive charged surface: 380.42	Negative charged surface: 277.254	Volume: 376
Hydrophobic surface: 514.025	Hydrophilic surface: 143.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.