MMsINC Database Search


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MMsINC code: MMs00486975

Type: Neutral
Formula: C₁₄H₁₂N₅S₂+

SMILES:

s1cc(nc1Nc1ncccc1)-c1n2C=CSc2[nH+]c1C

InChI:

InChI=1/C14H11N5S2/c1-9-12(19-6-7-20-14(19)16-9)10-8-21-13(17-10)18-11-4-2-3-5-15-11/h2-8H,1H3,(H,15,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5109 kcal/mol

Physical Properties
Molecular Weight: 314.417 g/mol	logS: -3.89649	SlogP: 3.40662	Reactive groups: 0

Topological Properties
Globularity: 0.0172676	Sterimol/B1: 2.27364	Sterimol/B2: 3.03554	Sterimol/B3: 3.04086
Sterimol/B4: 7.54447	Sterimol/L: 16.9317

Surface and Volume Properties
Accessible surface: 530.039	Positive charged surface: 315.668	Negative charged surface: 214.37	Volume: 277.375
Hydrophobic surface: 418.458	Hydrophilic surface: 111.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00486976
CHEMBLOCK-ZINC00034767