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MMsINC code: MMs01605287

Type: Neutral
Formula: C₁₈H₁₅N₄S+

SMILES:

S(c1nc(nc2c1cccc2)-c1ccccc1)c1[nH+]ccn1C

InChI:

InChI=1/C18H14N4S/c1-22-12-11-19-18(22)23-17-14-9-5-6-10-15(14)20-16(21-17)13-7-3-2-4-8-13/h2-12H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0169 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -7.05218	SlogP: 3.9598	Reactive groups: 0

Topological Properties
Globularity: 0.0594787	Sterimol/B1: 2.90377	Sterimol/B2: 3.44922	Sterimol/B3: 3.48299
Sterimol/B4: 9.63644	Sterimol/L: 13.9182

Surface and Volume Properties
Accessible surface: 556.517	Positive charged surface: 365.723	Negative charged surface: 182.332	Volume: 307.375
Hydrophobic surface: 446.62	Hydrophilic surface: 109.897

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

MMs01605288
ENAMINE-ZINC05265973