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MMsINC code: MMs00383886

Type: Neutral
Formula: C₂₁H₂₃N₅O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1nnc(n1-c1ccccc1CC)-c1cccnc1

InChI:

InChI=1/C21H23N5O2S/c1-2-16-6-3-4-8-18(16)26-20(17-7-5-9-22-14-17)23-24-21(26)29-15-19(27)25-10-12-28-13-11-25/h3-9,14H,2,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.594 kcal/mol

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -5.78566	SlogP: 2.84257	Reactive groups: 0

Topological Properties
Globularity: 0.0809788	Sterimol/B1: 2.47593	Sterimol/B2: 5.76461	Sterimol/B3: 5.84549
Sterimol/B4: 6.66054	Sterimol/L: 18.4032

Surface and Volume Properties
Accessible surface: 655.068	Positive charged surface: 448.513	Negative charged surface: 206.555	Volume: 382.875
Hydrophobic surface: 525.455	Hydrophilic surface: 129.613

Pharmacophoric Properties
Hydrogen bond donors: 0	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.