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MMsINC code: MMs00930155

Type: Ionized
Formula: C₂₀H₂₇N₄OS+

SMILES:

s1c2c(CCCC2)c(C[NH+]2CCN(CC2)c2ncccc2)c1NC(=O)C

InChI:

InChI=1/C20H26N4OS/c1-15(25)22-20-17(16-6-2-3-7-18(16)26-20)14-23-10-12-24(13-11-23)19-8-4-5-9-21-19/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7022 kcal/mol

Physical Properties
Molecular Weight: 371.529 g/mol	logS: -3.41892	SlogP: 2.15174	Reactive groups: 0

Topological Properties
Globularity: 0.0980274	Sterimol/B1: 2.30766	Sterimol/B2: 3.23172	Sterimol/B3: 4.20922
Sterimol/B4: 10.7312	Sterimol/L: 16.991

Surface and Volume Properties
Accessible surface: 639.076	Positive charged surface: 477.891	Negative charged surface: 161.186	Volume: 371.625
Hydrophobic surface: 558.683	Hydrophilic surface: 80.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00930154
CHEMDIV-ZINC04164129