MMsINC Database Search


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MMsINC code: MMs02681578

Type: Ionized
Formula: C₁₃H₁₇N₄OS+

SMILES:

S=C1Nc2ncccc2C(=O)N1CC[NH+]1CCCC1

InChI:

InChI=1/C13H16N4OS/c18-12-10-4-3-5-14-11(10)15-13(19)17(12)9-8-16-6-1-2-7-16/h3-5H,1-2,6-9H2,(H,14,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2378 kcal/mol

Physical Properties
Molecular Weight: 277.372 g/mol	logS: -2.54587	SlogP: -0.0871	Reactive groups: 0

Topological Properties
Globularity: 0.055865	Sterimol/B1: 2.46612	Sterimol/B2: 3.11374	Sterimol/B3: 3.67755
Sterimol/B4: 7.57055	Sterimol/L: 15.2231

Surface and Volume Properties
Accessible surface: 488.628	Positive charged surface: 341.713	Negative charged surface: 146.914	Volume: 262.5
Hydrophobic surface: 319.856	Hydrophilic surface: 168.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02681577
PUBCHEM-ZINC00424568