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MMsINC code: MMs01661288

Type: Neutral
Formula: C₂₂H₂₁N₄S+

SMILES:

S=C(Nc1c(cccc1C)C)Nc1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C22H20N4S/c1-14-6-5-7-15(2)20(14)26-22(27)23-17-12-10-16(11-13-17)21-24-18-8-3-4-9-19(18)25-21/h3-13H,1-2H3,(H,24,25)(H2,23,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1616 kcal/mol

Physical Properties
Molecular Weight: 373.504 g/mol	logS: -7.8706	SlogP: 5.07474	Reactive groups: 0

Topological Properties
Globularity: 0.0392495	Sterimol/B1: 2.28747	Sterimol/B2: 2.73557	Sterimol/B3: 4.87751
Sterimol/B4: 6.71416	Sterimol/L: 21.5042

Surface and Volume Properties
Accessible surface: 663.573	Positive charged surface: 383.929	Negative charged surface: 279.644	Volume: 373.375
Hydrophobic surface: 533.38	Hydrophilic surface: 130.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01661289
ENAMINE-ZINC06315338