MMsINC Database Search


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MMsINC code: MMs03561597

Type: Neutral
Formula: C₁₈H₁₃N₆O₂S+

SMILES:

S1c2n(N=C1c1cc3OCOc3cc1)c(nn2)C[n+]1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H12N6O2S/c1-2-4-13-12(3-1)19-9-23(13)8-16-20-21-18-24(16)22-17(27-18)11-5-6-14-15(7-11)26-10-25-14/h1-7,9H,8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9816 kcal/mol

Physical Properties
Molecular Weight: 377.408 g/mol	logS: -5.2597	SlogP: 2.4059	Reactive groups: 0

Topological Properties
Globularity: 0.056558	Sterimol/B1: 2.48589	Sterimol/B2: 2.90993	Sterimol/B3: 4.03079
Sterimol/B4: 9.00366	Sterimol/L: 16.6

Surface and Volume Properties
Accessible surface: 581.341	Positive charged surface: 347.544	Negative charged surface: 233.797	Volume: 323.625
Hydrophobic surface: 371.44	Hydrophilic surface: 209.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.