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MMsINC code: MMs03769755

Type: Ionized
Formula: C₁₇H₂₄N₅O₂S+

SMILES:

s1c(C)c(nc1NC(=O)CN(C(=O)c1ccncc1)CC[NH+](C)C)C

InChI:

InChI=1/C17H23N5O2S/c1-12-13(2)25-17(19-12)20-15(23)11-22(10-9-21(3)4)16(24)14-5-7-18-8-6-14/h5-8H,9-11H2,1-4H3,(H,19,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0053 kcal/mol

Physical Properties
Molecular Weight: 362.478 g/mol	logS: -2.13496	SlogP: 0.38034	Reactive groups: 0

Topological Properties
Globularity: 0.0638322	Sterimol/B1: 2.136	Sterimol/B2: 2.36448	Sterimol/B3: 5.22455
Sterimol/B4: 9.66358	Sterimol/L: 17.5053

Surface and Volume Properties
Accessible surface: 639.361	Positive charged surface: 468.548	Negative charged surface: 170.813	Volume: 353
Hydrophobic surface: 484.689	Hydrophilic surface: 154.672

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:

MMs03769754
PUBCHEM-ZINC06500461