MMsINC Database Search


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

MMsINC code: MMs01022758

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1cccnc1

InChI:

InChI=1/C20H17N3O2S/c1-23-18(16-9-5-11-26-16)17(14-7-2-3-8-15(14)20(23)25)19(24)22-13-6-4-10-21-12-13/h2-12,17-18H,1H3,(H,22,24)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.561 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -3.79631	SlogP: 3.7878	Reactive groups: 0

Topological Properties
Globularity: 0.253658	Sterimol/B1: 2.12261	Sterimol/B2: 2.39145	Sterimol/B3: 7.54813
Sterimol/B4: 7.98012	Sterimol/L: 14.411

Surface and Volume Properties
Accessible surface: 566.174	Positive charged surface: 358.432	Negative charged surface: 207.741	Volume: 332.125
Hydrophobic surface: 498.964	Hydrophilic surface: 67.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.