MMsINC Database Search


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MMsINC code: MMs00247052

Type: Neutral
Formula: C₂₁H₂₃N₅O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1nnc(n1-c1cccc(C)c1C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.186 kcal/mol

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -5.71316	SlogP: 2.89704	Reactive groups: 0

Topological Properties
Globularity: 0.0677181	Sterimol/B1: 2.24264	Sterimol/B2: 2.80479	Sterimol/B3: 5.9227
Sterimol/B4: 9.88519	Sterimol/L: 18.201

Surface and Volume Properties
Accessible surface: 672.57	Positive charged surface: 450.441	Negative charged surface: 222.129	Volume: 388.875
Hydrophobic surface: 564.703	Hydrophilic surface: 107.867

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.