MMsINC Database Search


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MMsINC code: MMs02681580

Type: Ionized
Formula: C₁₄H₁₉N₄OS+

SMILES:

S=C1Nc2ncccc2C(=O)N1CCC[NH+]1CCCC1

InChI:

InChI=1/C14H18N4OS/c19-13-11-5-3-6-15-12(11)16-14(20)18(13)10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-10H2,(H,15,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.34818 kcal/mol

Physical Properties
Molecular Weight: 291.399 g/mol	logS: -2.74764	SlogP: 0.303	Reactive groups: 0

Topological Properties
Globularity: 0.0637015	Sterimol/B1: 2.63304	Sterimol/B2: 2.83882	Sterimol/B3: 4.40828
Sterimol/B4: 6.64493	Sterimol/L: 16.7049

Surface and Volume Properties
Accessible surface: 527.913	Positive charged surface: 371.155	Negative charged surface: 156.759	Volume: 280.625
Hydrophobic surface: 355.78	Hydrophilic surface: 172.133

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:

MMs02681579
PUBCHEM-ZINC00424569