MMsINC Database Search


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

MMsINC code: MMs01901105

Type: Neutral
Formula: C₁₇H₁₄N₆O₂S

SMILES:

S=C(N\N=C\c1cn(nc1-c1cc([N+](=O)[O-])ccc1)-c1ccccc1)N

InChI:

InChI=1/C17H14N6O2S/c18-17(26)20-19-10-13-11-22(14-6-2-1-3-7-14)21-16(13)12-5-4-8-15(9-12)23(24)25/h1-11H,(H3,18,20,26)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1004 kcal/mol

Physical Properties
Molecular Weight: 366.405 g/mol	logS: -5.91028	SlogP: 2.6146	Reactive groups: 0

Topological Properties
Globularity: 0.0311643	Sterimol/B1: 3.00815	Sterimol/B2: 3.43779	Sterimol/B3: 3.57713
Sterimol/B4: 11.9057	Sterimol/L: 15.3241

Surface and Volume Properties
Accessible surface: 626.248	Positive charged surface: 271.131	Negative charged surface: 355.117	Volume: 326.125
Hydrophobic surface: 333.495	Hydrophilic surface: 292.753

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.