MMsINC Database Search


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

MMsINC code: MMs00690140

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S1\C(\NC(=O)C1Cc1ccc(OCC)cc1)=N\N=C\c1occc1

InChI:

InChI=1/C17H17N3O3S/c1-2-22-13-7-5-12(6-8-13)10-15-16(21)19-17(24-15)20-18-11-14-4-3-9-23-14/h3-9,11,15H,2,10H2,1H3,(H,19,20,21)/b18-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7709 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -5.40754	SlogP: 2.84247	Reactive groups: 0

Topological Properties
Globularity: 0.0237027	Sterimol/B1: 2.52246	Sterimol/B2: 2.70443	Sterimol/B3: 3.30687
Sterimol/B4: 10.4179	Sterimol/L: 16.9921

Surface and Volume Properties
Accessible surface: 621.667	Positive charged surface: 369.5	Negative charged surface: 252.168	Volume: 318.375
Hydrophobic surface: 434.756	Hydrophilic surface: 186.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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.