MMsINC Database Search


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

MMsINC code: MMs00557182

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(c1ncccc1)c1oc(cc1)\C=N/NC(=O)COc1ccccc1C

InChI:

InChI=1/C19H17N3O3S/c1-14-6-2-3-7-16(14)24-13-17(23)22-21-12-15-9-10-19(25-15)26-18-8-4-5-11-20-18/h2-12H,13H2,1H3,(H,22,23)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.043 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -5.73665	SlogP: 3.66332	Reactive groups: 0

Topological Properties
Globularity: 0.0109689	Sterimol/B1: 2.53311	Sterimol/B2: 2.6843	Sterimol/B3: 3.12041
Sterimol/B4: 6.61513	Sterimol/L: 21.0145

Surface and Volume Properties
Accessible surface: 646.186	Positive charged surface: 378.89	Negative charged surface: 267.296	Volume: 340.25
Hydrophobic surface: 544.002	Hydrophilic surface: 102.184

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.