MMsINC Database Search


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

MMsINC code: MMs00435549

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S1\C(\NC(=O)C1Cc1ccccc1)=N/N=C/c1ccccc1O

InChI:

InChI=1/C17H15N3O2S/c21-14-9-5-4-8-13(14)11-18-20-17-19-16(22)15(23-17)10-12-6-2-1-3-7-12/h1-9,11,15,21H,10H2,(H,19,20,22)/b18-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5433 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -4.91643	SlogP: 2.55637	Reactive groups: 0

Topological Properties
Globularity: 0.0143255	Sterimol/B1: 2.73852	Sterimol/B2: 3.16488	Sterimol/B3: 3.23681
Sterimol/B4: 5.97571	Sterimol/L: 18.836

Surface and Volume Properties
Accessible surface: 570.109	Positive charged surface: 316.602	Negative charged surface: 253.507	Volume: 300.75
Hydrophobic surface: 407.088	Hydrophilic surface: 163.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.