MMsINC Database Search


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

MMsINC code: MMs00122592

Type: Tautomer
Formula: C₁₈H₁₆N₄OS

SMILES:

S(CC(=O)N\N=C/c1cccnc1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C18H16N4OS/c1-13-9-17(15-6-2-3-7-16(15)21-13)24-12-18(23)22-20-11-14-5-4-8-19-10-14/h2-11H,12H2,1H3,(H,22,23)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.88 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -4.22978	SlogP: 3.18062	Reactive groups: 0

Topological Properties
Globularity: 0.0185315	Sterimol/B1: 2.20657	Sterimol/B2: 2.55509	Sterimol/B3: 3.67475
Sterimol/B4: 8.18411	Sterimol/L: 17.858

Surface and Volume Properties
Accessible surface: 593.122	Positive charged surface: 360.506	Negative charged surface: 227.127	Volume: 316.75
Hydrophobic surface: 447.012	Hydrophilic surface: 146.11

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:

Parent related molecule:

MMs00122591
ASINEX-ZINC00350944