MMsINC Database Search


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MMsINC code: MMs00853694

Type: Neutral
Formula: C₁₈H₁₃N₄S+

SMILES:

s1cncc1-c1[nH+]c2c(n1Cc1ccccc1C#N)cccc2

InChI:

InChI=1/C18H12N4S/c19-9-13-5-1-2-6-14(13)11-22-16-8-4-3-7-15(16)21-18(22)17-10-20-12-23-17/h1-8,10,12H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1494 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -5.31712	SlogP: 3.76528	Reactive groups: 0

Topological Properties
Globularity: 0.25589	Sterimol/B1: 2.46948	Sterimol/B2: 2.91302	Sterimol/B3: 6.81728
Sterimol/B4: 8.92059	Sterimol/L: 12.4431

Surface and Volume Properties
Accessible surface: 539.018	Positive charged surface: 295.117	Negative charged surface: 243.901	Volume: 301.75
Hydrophobic surface: 385.171	Hydrophilic surface: 153.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00853695
CHEMDIV-ZINC00456329