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MMsINC code: MMs02681554

Type: Ionized
Formula: C₁₄H₁₉N₄O₂S+

SMILES:

S=C1Nc2ncccc2C(=O)N1CCC[NH+]1CCOCC1

InChI:

InChI=1/C14H18N4O2S/c19-13-11-3-1-4-15-12(11)16-14(21)18(13)6-2-5-17-7-9-20-10-8-17/h1,3-4H,2,5-10H2,(H,15,16,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.06 kcal/mol

Physical Properties
Molecular Weight: 307.398 g/mol	logS: -2.48674	SlogP: -0.4606	Reactive groups: 0

Topological Properties
Globularity: 0.059307	Sterimol/B1: 2.75568	Sterimol/B2: 3.36957	Sterimol/B3: 3.56993
Sterimol/B4: 7.43485	Sterimol/L: 16.8158

Surface and Volume Properties
Accessible surface: 541.433	Positive charged surface: 390.057	Negative charged surface: 151.376	Volume: 287.75
Hydrophobic surface: 355.508	Hydrophilic surface: 185.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02681553
PUBCHEM-ZINC00424544