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MMsINC code: MMs01682902

Type: Ionized
Formula: C₁₇H₁₈N₅O₂S+

SMILES:

s1c2c(nc1NC(=O)CN1C=Nc3c(cccc3)C1=O)CC[NH+](C2)C

InChI:

InChI=1/C17H17N5O2S/c1-21-7-6-13-14(8-21)25-17(19-13)20-15(23)9-22-10-18-12-5-3-2-4-11(12)16(22)24/h2-5,10H,6-9H2,1H3,(H,19,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2879 kcal/mol

Physical Properties
Molecular Weight: 356.43 g/mol	logS: -3.78631	SlogP: 0.73457	Reactive groups: 0

Topological Properties
Globularity: 0.0468085	Sterimol/B1: 2.53837	Sterimol/B2: 4.51271	Sterimol/B3: 4.89641
Sterimol/B4: 5.21092	Sterimol/L: 17.7432

Surface and Volume Properties
Accessible surface: 594.772	Positive charged surface: 415.761	Negative charged surface: 179.01	Volume: 324.875
Hydrophobic surface: 415.789	Hydrophilic surface: 178.983

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:

MMs01682901
ENAMINE-ZINC06601098