MMsINC Database Search


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MMsINC code: MMs00607687

Type: Ionized
Formula: C₁₃H₁₃N₄OS+

SMILES:

S=C1Nc2c(cccc2)C(=O)N1CCc1[nH+]c[nH]c1

InChI:

InChI=1/C13H12N4OS/c18-12-10-3-1-2-4-11(10)16-13(19)17(12)6-5-9-7-14-8-15-9/h1-4,7-8H,5-6H2,(H,14,15)(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0582 kcal/mol

Physical Properties
Molecular Weight: 273.34 g/mol	logS: -3.62899	SlogP: 1.22407	Reactive groups: 0

Topological Properties
Globularity: 0.0201646	Sterimol/B1: 2.61915	Sterimol/B2: 2.69753	Sterimol/B3: 2.9367
Sterimol/B4: 6.96268	Sterimol/L: 15.6932

Surface and Volume Properties
Accessible surface: 483.681	Positive charged surface: 329.842	Negative charged surface: 153.838	Volume: 250.625
Hydrophobic surface: 261.647	Hydrophilic surface: 222.034

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

search links for this molecule:

Parent related molecule:

MMs00607686
CHEMBRIDGE-ZINC00316441