MMsINC Database Search


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

MMsINC code: MMs00236839

Type: Neutral
Formula: C₂₀H₁₅N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O2S/c24-20(25)14-7-5-13(6-8-14)12-26-18-10-9-15(11-21-18)19-22-16-3-1-2-4-17(16)23-19/h1-11H,12H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9622 kcal/mol

Physical Properties
Molecular Weight: 361.425 g/mol	logS: -6.30206	SlogP: 4.8818	Reactive groups: 0

Topological Properties
Globularity: 0.0218339	Sterimol/B1: 3.01928	Sterimol/B2: 3.50762	Sterimol/B3: 3.76239
Sterimol/B4: 5.93254	Sterimol/L: 22.2042

Surface and Volume Properties
Accessible surface: 632.453	Positive charged surface: 357.555	Negative charged surface: 274.898	Volume: 334.75
Hydrophobic surface: 454.35	Hydrophilic surface: 178.103

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00236840
ASINEX-ZINC01329784