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MMsINC code: MMs01694306

Type: Ionized
Formula: C₁₈H₂₂N₅OS₂+

SMILES:

s1c2c(nc1CN1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5455 kcal/mol

Physical Properties
Molecular Weight: 388.54 g/mol	logS: -3.39724	SlogP: 2.1447	Reactive groups: 0

Topological Properties
Globularity: 0.0613762	Sterimol/B1: 2.08058	Sterimol/B2: 3.97349	Sterimol/B3: 4.10231
Sterimol/B4: 10.0525	Sterimol/L: 16.9993

Surface and Volume Properties
Accessible surface: 669.184	Positive charged surface: 427.277	Negative charged surface: 241.907	Volume: 360.25
Hydrophobic surface: 541.638	Hydrophilic surface: 127.546

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:

MMs01694305
ENAMINE-ZINC06654403