MMsINC Database Search


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

MMsINC code: MMs03334315

Type: Neutral
Formula: C₁₈H₁₄N₄OS

SMILES:

S(=O)(c1cc2c(nc(nc2N)N)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H14N4OS/c19-17-15-10-14(7-8-16(15)21-18(20)22-17)24(23)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H4,19,20,21,22)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8724 kcal/mol

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -6.48109	SlogP: 3.1141	Reactive groups: 0

Topological Properties
Globularity: 0.126883	Sterimol/B1: 2.42146	Sterimol/B2: 3.53085	Sterimol/B3: 5.87535
Sterimol/B4: 6.36614	Sterimol/L: 15.6126

Surface and Volume Properties
Accessible surface: 559.541	Positive charged surface: 322.583	Negative charged surface: 221.066	Volume: 301.5
Hydrophobic surface: 331.419	Hydrophilic surface: 228.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.