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PUBCHEM-ZINC02043397

MMsINC code: MMs02864038

Type: Ionized
Formula: C₂₂H₂₂N₅O₂S+

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)Cc1ccc(cc1)C(=[NH2+])N)c1ccccc1

InChI:

InChI=1/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3132 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.517 g/mol	logS: -5.42367	SlogP: 1.78847	Reactive groups: 0

Topological Properties
Globularity: 0.110281	Sterimol/B1: 2.15196	Sterimol/B2: 4.48309	Sterimol/B3: 5.02101
Sterimol/B4: 7.8829	Sterimol/L: 17.6129

Surface and Volume Properties
Accessible surface: 682.635	Positive charged surface: 428.983	Negative charged surface: 253.652	Volume: 391.875
Hydrophobic surface: 460.249	Hydrophilic surface: 222.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs02864037
PUBCHEM-ZINC02043397