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MMsINC code: MMs00963184

Type: Ionized
Formula: C₂₀H₂₁N₄O₂S+

SMILES:

s1c2c(N(CC[NH+](C)C)C(=O)N(Cc3ncccc3)C2=O)c2c1cccc2

InChI:

InChI=1/C20H20N4O2S/c1-22(2)11-12-23-17-15-8-3-4-9-16(15)27-18(17)19(25)24(20(23)26)13-14-7-5-6-10-21-14/h3-10H,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5917 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.91545	SlogP: 2.2896	Reactive groups: 0

Topological Properties
Globularity: 0.0980764	Sterimol/B1: 3.09909	Sterimol/B2: 3.2889	Sterimol/B3: 4.43685
Sterimol/B4: 10.1501	Sterimol/L: 14.6816

Surface and Volume Properties
Accessible surface: 624.228	Positive charged surface: 422.715	Negative charged surface: 196.01	Volume: 361.875
Hydrophobic surface: 506.701	Hydrophilic surface: 117.527

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

MMs00963183
CHEMDIV-ZINC04906612