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PUBCHEM-ZINC02548493

MMsINC code: MMs02899282

Type: Ionized
Formula: C₂₃H₃₁N₆O₃S+

SMILES:

S(=O)(=O)(NC(=O)NCCCC)c1ccc(Nc2nc(nc3c2cccc3)CC[NH+](C)C)cc1

InChI:

InChI=1/C23H30N6O3S/c1-4-5-15-24-23(30)28-33(31,32)18-12-10-17(11-13-18)25-22-19-8-6-7-9-20(19)26-21(27-22)14-16-29(2)3/h6-13H,4-5,14-16H2,1-3H3,(H2,24,28,30)(H,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.79 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 471.606 g/mol	logS: -5.11695	SlogP: 1.84837	Reactive groups: 0

Topological Properties
Globularity: 0.0730483	Sterimol/B1: 2.84044	Sterimol/B2: 6.47763	Sterimol/B3: 6.96571
Sterimol/B4: 7.18859	Sterimol/L: 20.9039

Surface and Volume Properties
Accessible surface: 829.744	Positive charged surface: 579.316	Negative charged surface: 244.952	Volume: 453
Hydrophobic surface: 583.82	Hydrophilic surface: 245.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0

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Parent related molecule:

MMs02899281
PUBCHEM-ZINC02548493