MMsINC Database Search


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MMsINC code: MMs01712112

Type: Ionized
Formula: C₁₄H₁₈N₅O₂S+

SMILES:

s1nc2c(n1)cccc2NC(=O)C[NH+]1CCN(CC1)C(=O)C

InChI:

InChI=1/C14H17N5O2S/c1-10(20)19-7-5-18(6-8-19)9-13(21)15-11-3-2-4-12-14(11)17-22-16-12/h2-4H,5-9H2,1H3,(H,15,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1907 kcal/mol

Physical Properties
Molecular Weight: 320.397 g/mol	logS: -2.193	SlogP: -0.7799	Reactive groups: 0

Topological Properties
Globularity: 0.0600015	Sterimol/B1: 2.80543	Sterimol/B2: 3.00732	Sterimol/B3: 4.83692
Sterimol/B4: 5.25536	Sterimol/L: 17.4379

Surface and Volume Properties
Accessible surface: 547.25	Positive charged surface: 391.073	Negative charged surface: 156.176	Volume: 291.625
Hydrophobic surface: 337.022	Hydrophilic surface: 210.228

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:

MMs01712111
ENAMINE-ZINC06905264