MMsINC Database Search


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MMsINC code: MMs00334592

Type: Neutral
Formula: C₁₇H₁₈N₆O₂S

SMILES:

S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C17H18N6O2S/c18-9-12-10-20-17(22-16(12)19)26-11-15(24)21-13-1-3-14(4-2-13)23-5-7-25-8-6-23/h1-4,10H,5-8,11H2,(H,21,24)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.887 kcal/mol

Physical Properties
Molecular Weight: 370.437 g/mol	logS: -4.50927	SlogP: 1.49788	Reactive groups: 0

Topological Properties
Globularity: 0.0169798	Sterimol/B1: 3.02488	Sterimol/B2: 3.07761	Sterimol/B3: 3.26789
Sterimol/B4: 4.83808	Sterimol/L: 21.6645

Surface and Volume Properties
Accessible surface: 632.134	Positive charged surface: 433.783	Negative charged surface: 198.351	Volume: 334.625
Hydrophobic surface: 360.231	Hydrophilic surface: 271.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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.