MMsINC Database Search


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

MMsINC code: MMs01926209

Type: Neutral
Formula: C₂₁H₂₂N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCCC)c1N)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C21H22N4O2S/c1-3-4-12-25-20(22)19(28(26,27)15-9-7-8-14(2)13-15)18-21(25)24-17-11-6-5-10-16(17)23-18/h5-11,13H,3-4,12,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8524 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -6.06122	SlogP: 4.37442	Reactive groups: 0

Topological Properties
Globularity: 0.0859875	Sterimol/B1: 2.13092	Sterimol/B2: 3.93581	Sterimol/B3: 4.18291
Sterimol/B4: 11.3294	Sterimol/L: 15.4953

Surface and Volume Properties
Accessible surface: 661.25	Positive charged surface: 395.145	Negative charged surface: 266.105	Volume: 369.5
Hydrophobic surface: 522.031	Hydrophilic surface: 139.219

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.