MMsINC Database Search


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MMsINC code: MMs00565656

Type: Ionized
Formula: C₁₅H₂₃N₄O₂S+

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCCC1)C

InChI:

InChI=1/C15H22N4O2S/c1-18-14-7-6-12(17-22(2,20)21)10-13(14)16-15(18)11-19-8-4-3-5-9-19/h6-7,10,17H,3-5,8-9,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3506 kcal/mol

Physical Properties
Molecular Weight: 323.441 g/mol	logS: -1.9696	SlogP: 1.1392	Reactive groups: 0

Topological Properties
Globularity: 0.0656972	Sterimol/B1: 2.03788	Sterimol/B2: 3.35597	Sterimol/B3: 3.70094
Sterimol/B4: 7.22349	Sterimol/L: 16.9977

Surface and Volume Properties
Accessible surface: 561.063	Positive charged surface: 394.975	Negative charged surface: 166.087	Volume: 307
Hydrophobic surface: 431.402	Hydrophilic surface: 129.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00565655
CHEMBLOCK-ZINC04625823