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MMsINC code: MMs00730897

Type: Neutral
Formula: C₁₉H₂₂N₆S+2

SMILES:

s1c2ncnc(N3CC[NH+](CC3)Cc3[nH+]c4c([nH]3)cccc4)c2cc1C

InChI:

InChI=1/C19H20N6S/c1-13-10-14-18(20-12-21-19(14)26-13)25-8-6-24(7-9-25)11-17-22-15-4-2-3-5-16(15)23-17/h2-5,10,12H,6-9,11H2,1H3,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.899 kcal/mol

Physical Properties
Molecular Weight: 366.493 g/mol	logS: -5.1221	SlogP: 1.46662	Reactive groups: 0

Topological Properties
Globularity: 0.0543514	Sterimol/B1: 2.0617	Sterimol/B2: 3.4397	Sterimol/B3: 3.72325
Sterimol/B4: 8.89804	Sterimol/L: 17.4536

Surface and Volume Properties
Accessible surface: 629.347	Positive charged surface: 437.901	Negative charged surface: 186.482	Volume: 351
Hydrophobic surface: 463.687	Hydrophilic surface: 165.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00730899
CHEMBRIDGE-ZINC02873220