MMsINC Database Search


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MMsINC code: MMs00293831

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(CC(=O)N)c1nc2c(n1CCOc1ccccc1OC)cccc2

InChI:

InChI=1/C18H19N3O3S/c1-23-15-8-4-5-9-16(15)24-11-10-21-14-7-3-2-6-13(14)20-18(21)25-12-17(19)22/h2-9H,10-12H2,1H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9163 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -5.49539	SlogP: 2.9677	Reactive groups: 0

Topological Properties
Globularity: 0.108067	Sterimol/B1: 2.57292	Sterimol/B2: 6.27186	Sterimol/B3: 6.97614
Sterimol/B4: 7.50124	Sterimol/L: 15.2823

Surface and Volume Properties
Accessible surface: 635.155	Positive charged surface: 413.947	Negative charged surface: 221.208	Volume: 333.5
Hydrophobic surface: 464.863	Hydrophilic surface: 170.292

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.