MMsINC Database Search


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MMsINC code: MMs00785796

Type: Neutral
Formula: C₂₁H₂₃N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1CC)-c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C21H23N5O2S/c1-3-25-13-17(16-9-5-6-10-18(16)25)20-23-24-21(26(20)4-2)29-14-19(27)22-12-15-8-7-11-28-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3621 kcal/mol

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -6.71656	SlogP: 4.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0345476	Sterimol/B1: 2.79631	Sterimol/B2: 3.43413	Sterimol/B3: 4.30877
Sterimol/B4: 7.62929	Sterimol/L: 21.1399

Surface and Volume Properties
Accessible surface: 715.644	Positive charged surface: 418.695	Negative charged surface: 293.821	Volume: 391.875
Hydrophobic surface: 528.059	Hydrophilic surface: 187.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.