MMsINC Database Search


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

MMsINC code: MMs02798712

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

s1cccc1C(=O)Nc1ccc(nc1)NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H15N3O3S/c1-24-14-5-2-4-12(10-14)17(22)21-16-8-7-13(11-19-16)20-18(23)15-6-3-9-25-15/h2-11H,1H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4027 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.23503	SlogP: 3.6563	Reactive groups: 0

Topological Properties
Globularity: 0.00895419	Sterimol/B1: 2.43115	Sterimol/B2: 2.55284	Sterimol/B3: 3.15283
Sterimol/B4: 5.46492	Sterimol/L: 21.3003

Surface and Volume Properties
Accessible surface: 610.99	Positive charged surface: 353.605	Negative charged surface: 257.385	Volume: 318.5
Hydrophobic surface: 501.986	Hydrophilic surface: 109.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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.