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MMsINC code: MMs02496622

Type: Ionized
Formula: C₁₄H₁₉N₄O₂S+

SMILES:

S=C1NC(CCCC([NH3+])C(=O)N)C(=O)N1c1ccccc1

InChI:

InChI=1/C14H18N4O2S/c15-10(12(16)19)7-4-8-11-13(20)18(14(21)17-11)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8,15H2,(H2,16,19)(H,17,21)/p+1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0822 kcal/mol

Physical Properties
Molecular Weight: 307.398 g/mol	logS: -3.64415	SlogP: -0.4576	Reactive groups: 0

Topological Properties
Globularity: 0.0400252	Sterimol/B1: 2.6064	Sterimol/B2: 3.46893	Sterimol/B3: 4.43436
Sterimol/B4: 6.09642	Sterimol/L: 17.1517

Surface and Volume Properties
Accessible surface: 557.338	Positive charged surface: 343.62	Negative charged surface: 213.718	Volume: 289
Hydrophobic surface: 279.888	Hydrophilic surface: 277.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02496621
NCID-ZINC05765782