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MMsINC code: MMs01694305

Type: Neutral
Formula: C₁₈H₂₁N₅OS₂

SMILES:

s1c2c(nc1CN1CCN(CC1)Cc1nc(sc1)NC(=O)C)cccc2

InChI:

InChI=1/C18H21N5OS2/c1-13(24)19-18-20-14(12-25-18)10-22-6-8-23(9-7-22)11-17-21-15-4-2-3-5-16(15)26-17/h2-5,12H,6-11H2,1H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9245 kcal/mol

Physical Properties
Molecular Weight: 387.532 g/mol	logS: -3.42163	SlogP: 3.5618	Reactive groups: 0

Topological Properties
Globularity: 0.0554779	Sterimol/B1: 2.02438	Sterimol/B2: 3.6132	Sterimol/B3: 3.80043
Sterimol/B4: 9.83488	Sterimol/L: 17.0073

Surface and Volume Properties
Accessible surface: 652.2	Positive charged surface: 420.938	Negative charged surface: 231.262	Volume: 352.75
Hydrophobic surface: 544.706	Hydrophilic surface: 107.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01694306
ENAMINE-ZINC06654403