MMsINC Database Search


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

MMsINC code: MMs01433073

Type: Neutral
Formula: C₁₈H₁₅N₃OS

SMILES:

s1c2cc(NC(=O)Cc3c4c([nH]c3)cccc4)ccc2nc1C

InChI:

InChI=1/C18H15N3OS/c1-11-20-16-7-6-13(9-17(16)23-11)21-18(22)8-12-10-19-15-5-3-2-4-14(12)15/h2-7,9-10,19H,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1934 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -4.38364	SlogP: 4.26719	Reactive groups: 0

Topological Properties
Globularity: 0.0717997	Sterimol/B1: 2.37547	Sterimol/B2: 3.53535	Sterimol/B3: 4.51701
Sterimol/B4: 7.22637	Sterimol/L: 16.265

Surface and Volume Properties
Accessible surface: 572.469	Positive charged surface: 324.406	Negative charged surface: 244.727	Volume: 300
Hydrophobic surface: 467.788	Hydrophilic surface: 104.681

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