MMsINC Database Search


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

MMsINC code: MMs01005458

Type: Neutral
Formula: C₂₀H₁₉N₃OS

SMILES:

s1cccc1CN1C(Nc2ccc(cc2C)C)c2ncccc2C1=O

InChI:

InChI=1/C20H19N3OS/c1-13-7-8-17(14(2)11-13)22-19-18-16(6-3-9-21-18)20(24)23(19)12-15-5-4-10-25-15/h3-11,19,22H,12H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9513 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -4.12269	SlogP: 4.88854	Reactive groups: 0

Topological Properties
Globularity: 0.214285	Sterimol/B1: 3.23684	Sterimol/B2: 4.29683	Sterimol/B3: 5.43516
Sterimol/B4: 8.06243	Sterimol/L: 14.6181

Surface and Volume Properties
Accessible surface: 570.871	Positive charged surface: 344.135	Negative charged surface: 226.735	Volume: 336.375
Hydrophobic surface: 511.709	Hydrophilic surface: 59.162

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

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.