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MMsINC code: MMs02864037

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)Cc1ccc(cc1)C(N)=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.131 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -5.44806	SlogP: 3.60814	Reactive groups: 0

Topological Properties
Globularity: 0.0928975	Sterimol/B1: 2.07953	Sterimol/B2: 3.93042	Sterimol/B3: 4.96155
Sterimol/B4: 6.99574	Sterimol/L: 18.868

Surface and Volume Properties
Accessible surface: 668.939	Positive charged surface: 391.914	Negative charged surface: 277.025	Volume: 388.25
Hydrophobic surface: 456.62	Hydrophilic surface: 212.319

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02864038
PUBCHEM-ZINC02043397