MMsINC Database Search


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

MMsINC code: MMs01818210

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1C)C)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C22H21N5O2S/c1-15-7-8-16(2)19(11-15)24-20(28)14-30-22-26-25-21(17-5-3-9-23-12-17)27(22)13-18-6-4-10-29-18/h3-12H,13-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.846 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -7.07834	SlogP: 4.59544	Reactive groups: 0

Topological Properties
Globularity: 0.0561337	Sterimol/B1: 2.30618	Sterimol/B2: 3.49928	Sterimol/B3: 6.20163
Sterimol/B4: 6.87137	Sterimol/L: 20.3419

Surface and Volume Properties
Accessible surface: 699.429	Positive charged surface: 406.648	Negative charged surface: 292.781	Volume: 391.375
Hydrophobic surface: 574.167	Hydrophilic surface: 125.262

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.