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MMsINC code: MMs01952008

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C22H21N5O2S/c1-2-29-18-10-8-17(9-11-18)26-20(28)14-30-22-19-12-25-27(21(19)23-15-24-22)13-16-6-4-3-5-7-16/h3-12,15H,2,13-14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.605 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -6.70355	SlogP: 4.2705	Reactive groups: 0

Topological Properties
Globularity: 0.033096	Sterimol/B1: 3.6216	Sterimol/B2: 3.92219	Sterimol/B3: 4.70827
Sterimol/B4: 4.79564	Sterimol/L: 23.5805

Surface and Volume Properties
Accessible surface: 727.353	Positive charged surface: 481.603	Negative charged surface: 239.51	Volume: 396.125
Hydrophobic surface: 551.574	Hydrophilic surface: 175.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.