MMsINC Database Search


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MMsINC code: MMs00241855

Type: Neutral
Formula: C₁₈H₁₉N₅O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C18H19N5O2S/c1-13-2-4-14(5-3-13)23-17-15(10-21-23)18(20-12-19-17)26-11-16(24)22-6-8-25-9-7-22/h2-5,10,12H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.465 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -5.21747	SlogP: 2.07482	Reactive groups: 0

Topological Properties
Globularity: 0.0170915	Sterimol/B1: 3.05821	Sterimol/B2: 3.15074	Sterimol/B3: 3.37679
Sterimol/B4: 5.65676	Sterimol/L: 20.8308

Surface and Volume Properties
Accessible surface: 633.134	Positive charged surface: 444.476	Negative charged surface: 182.407	Volume: 341.125
Hydrophobic surface: 495.698	Hydrophilic surface: 137.436

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.