MMsINC Database Search


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MMsINC code: MMs02089811

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

s1c2ncnc(NC(=O)c3ccc(OCCCCC)cc3)c2cc1

InChI:

InChI=1/C18H19N3O2S/c1-2-3-4-10-23-14-7-5-13(6-8-14)17(22)21-16-15-9-11-24-18(15)20-12-19-16/h5-9,11-12H,2-4,10H2,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7508 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -6.44372	SlogP: 4.5126	Reactive groups: 0

Topological Properties
Globularity: 0.00691452	Sterimol/B1: 2.37506	Sterimol/B2: 2.37639	Sterimol/B3: 4.23828
Sterimol/B4: 6.92276	Sterimol/L: 20.2406

Surface and Volume Properties
Accessible surface: 622.892	Positive charged surface: 378.425	Negative charged surface: 238.784	Volume: 323.875
Hydrophobic surface: 482.647	Hydrophilic surface: 140.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.