MMsINC Database Search


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

MMsINC code: MMs02609903

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(c1ccc(NC(=O)c2ccc(OC)cc2)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H19N3O2S/c1-13-12-14(2)22-20(21-13)26-18-10-6-16(7-11-18)23-19(24)15-4-8-17(25-3)9-5-15/h4-12H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2737 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -6.38189	SlogP: 4.50554	Reactive groups: 0

Topological Properties
Globularity: 0.0418372	Sterimol/B1: 2.44085	Sterimol/B2: 2.56794	Sterimol/B3: 4.84721
Sterimol/B4: 7.05622	Sterimol/L: 20.9542

Surface and Volume Properties
Accessible surface: 655.75	Positive charged surface: 402.416	Negative charged surface: 253.335	Volume: 347.125
Hydrophobic surface: 551.218	Hydrophilic surface: 104.532

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.