MMsINC Database Search


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

MMsINC code: MMs01647101

Type: Neutral
Formula: C₂₂H₂₁N₅OS

SMILES:

s1cc(nc1NC(=O)c1ncc(nc1)C)-c1cc(n(Cc2ccccc2)c1C)C

InChI:

InChI=1/C22H21N5OS/c1-14-10-24-19(11-23-14)21(28)26-22-25-20(13-29-22)18-9-15(2)27(16(18)3)12-17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.683 kcal/mol

Physical Properties
Molecular Weight: 403.51 g/mol	logS: -3.90336	SlogP: 4.89386	Reactive groups: 0

Topological Properties
Globularity: 0.0351611	Sterimol/B1: 3.06572	Sterimol/B2: 3.3674	Sterimol/B3: 4.17856
Sterimol/B4: 8.04147	Sterimol/L: 20.0889

Surface and Volume Properties
Accessible surface: 686.991	Positive charged surface: 419.901	Negative charged surface: 261.525	Volume: 385.375
Hydrophobic surface: 568.294	Hydrophilic surface: 118.697

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.