MMsINC Database Search


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

MMsINC code: MMs03862180

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)c1cc2scnc2cc1)-c1ccccc1OC

InChI:

InChI=1/C18H13N3O2S2/c1-23-15-5-3-2-4-12(15)14-9-24-18(20-14)21-17(22)11-6-7-13-16(8-11)25-10-19-13/h2-10H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3979 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -5.95691	SlogP: 4.6807	Reactive groups: 0

Topological Properties
Globularity: 0.00185757	Sterimol/B1: 2.04382	Sterimol/B2: 2.37325	Sterimol/B3: 2.37684
Sterimol/B4: 7.92766	Sterimol/L: 19.5566

Surface and Volume Properties
Accessible surface: 597.362	Positive charged surface: 336.439	Negative charged surface: 260.923	Volume: 322.5
Hydrophobic surface: 484.121	Hydrophilic surface: 113.241

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.