MMsINC Database Search


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

MMsINC code: MMs01979439

Type: Neutral
Formula: C₂₄H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H19N3O2S/c1-17-6-5-15-27-16-22(25-24(17)27)19-11-13-20(14-12-19)26-30(28,29)23-10-4-8-18-7-2-3-9-21(18)23/h2-16,26H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.209 kcal/mol

Physical Properties
Molecular Weight: 413.501 g/mol	logS: -6.56757	SlogP: 5.3917	Reactive groups: 0

Topological Properties
Globularity: 0.117425	Sterimol/B1: 2.59934	Sterimol/B2: 3.61102	Sterimol/B3: 5.82658
Sterimol/B4: 7.81247	Sterimol/L: 16.845

Surface and Volume Properties
Accessible surface: 656.486	Positive charged surface: 341.593	Negative charged surface: 308.95	Volume: 384.375
Hydrophobic surface: 561.4	Hydrophilic surface: 95.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.