MMsINC Database Search


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

MMsINC code: MMs02202748

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O2S/c1-15-8-10-18(11-9-15)26(24,25)22-17-6-4-5-16(13-17)19-14-23-12-3-2-7-20(23)21-19/h2-14,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8752 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.14666	SlogP: 4.15682	Reactive groups: 0

Topological Properties
Globularity: 0.136238	Sterimol/B1: 2.26233	Sterimol/B2: 2.66367	Sterimol/B3: 5.66379
Sterimol/B4: 8.63837	Sterimol/L: 15.5264

Surface and Volume Properties
Accessible surface: 612.145	Positive charged surface: 320.369	Negative charged surface: 291.776	Volume: 334.75
Hydrophobic surface: 504.035	Hydrophilic surface: 108.11

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.