MMsINC Database Search


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MMsINC code: MMs01551933

Type: Neutral
Formula: C₁₂H₁₂N₃S₂+

SMILES:

s1c2c(nc1CSc1[nH+]ccn1C)cccc2

InChI:

InChI=1/C12H11N3S2/c1-15-7-6-13-12(15)16-8-11-14-9-4-2-3-5-10(9)17-11/h2-7H,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8824 kcal/mol

Physical Properties
Molecular Weight: 262.381 g/mol	logS: -3.76669	SlogP: 3.3668	Reactive groups: 0

Topological Properties
Globularity: 0.0165773	Sterimol/B1: 2.15837	Sterimol/B2: 2.91044	Sterimol/B3: 3.01086
Sterimol/B4: 6.09166	Sterimol/L: 15.3825

Surface and Volume Properties
Accessible surface: 483.031	Positive charged surface: 325.455	Negative charged surface: 157.576	Volume: 242.125
Hydrophobic surface: 319.728	Hydrophilic surface: 163.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01551934
ENAMINE-ZINC04804190