MMsINC Database Search


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MMsINC code: MMs01103287

Type: Neutral
Formula: C₂₂H₁₈N₅S+

SMILES:

s1c2c(nc1N\N=C\c1[nH+]c3c(n1Cc1ccccc1)cccc3)cccc2

InChI:

InChI=1/C22H17N5S/c1-2-8-16(9-3-1)15-27-19-12-6-4-10-17(19)24-21(27)14-23-26-22-25-18-11-5-7-13-20(18)28-22/h1-14H,15H2,(H,25,26)/p+1/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3878 kcal/mol

Physical Properties
Molecular Weight: 384.487 g/mol	logS: -6.1828	SlogP: 4.8258	Reactive groups: 0

Topological Properties
Globularity: 0.0540853	Sterimol/B1: 2.5766	Sterimol/B2: 2.99951	Sterimol/B3: 5.24789
Sterimol/B4: 10.243	Sterimol/L: 18.4739

Surface and Volume Properties
Accessible surface: 661.016	Positive charged surface: 378.571	Negative charged surface: 282.445	Volume: 368.5
Hydrophobic surface: 543.716	Hydrophilic surface: 117.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules

MMs01103288
CHEMSTAR-ZINC04108683