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MMsINC code: MMs00383898

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1-c1ccccc1CC)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.267 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -7.11964	SlogP: 4.15957	Reactive groups: 0

Topological Properties
Globularity: 0.0678811	Sterimol/B1: 2.43529	Sterimol/B2: 5.71946	Sterimol/B3: 5.93847
Sterimol/B4: 6.48279	Sterimol/L: 20.1191

Surface and Volume Properties
Accessible surface: 697.074	Positive charged surface: 407.699	Negative charged surface: 289.375	Volume: 394.375
Hydrophobic surface: 538.344	Hydrophilic surface: 158.73

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