MMsINC Database Search


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MMsINC code: MMs00938726

Type: Neutral
Formula: C₂₀H₁₉N₄S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1ccccc1C

InChI:

InChI=1/C20H18N4S/c1-14-5-3-4-6-17(14)22-20-19(15-7-9-16(25-2)10-8-15)23-18-13-21-11-12-24(18)20/h3-13,22H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4471 kcal/mol

Physical Properties
Molecular Weight: 347.466 g/mol	logS: -5.48821	SlogP: 4.60382	Reactive groups: 0

Topological Properties
Globularity: 0.11456	Sterimol/B1: 2.22789	Sterimol/B2: 2.39992	Sterimol/B3: 5.4766
Sterimol/B4: 8.89614	Sterimol/L: 15.744

Surface and Volume Properties
Accessible surface: 577.622	Positive charged surface: 387.92	Negative charged surface: 189.702	Volume: 345.25
Hydrophobic surface: 433.352	Hydrophilic surface: 144.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs00938727
CHEMDIV-ZINC04597380